11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetraazatricyclo[7.4.0.0²,?]trideca-1(9),5-dien-8-one

11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetraazatricyclo[7.4.0.0²,?]trideca-1(9),5-dien-8-one

CAS: 1638178-87-6

Formula: C23H22F2N4O

SMILES: FC1=CC=C(CN2C3=NCCN3C3=C(CN(CC4=CC=CC=C4)CC3)C2=O)C(F)=C1

IUPAC: 11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetraazatricyclo[7.4.0.0²,?]trideca-1(9),5-dien-8-one

InChI: InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2

Composition: C (67.63%), H (5.43%), F (9.30%), N (13.72%), O (3.92%)

Molar Mass: 408.453

Atom Count: 52

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	408.17616767
Formal Charge	0
FSP3	0.3
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	ITMGVSSHWMTJRR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	112.63
Topological Polar Surface Area	39.15
Polarizability	41.68
Ring Count	5
Rotatable Bond Count	4

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