4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-(2-hydroxyethyl)-4-oxobutanamide

4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-(2-hydroxyethyl)-4-oxobutanamide

CAS: 1839049-33-0

Formula: C21H20N2O3

SMILES: OCCNC(=O)CCC(=O)N1CC2=CC=CC=C2C#CC2=CC=CC=C12

IUPAC: 4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-(2-hydroxyethyl)-4-oxobutanamide

InChI: InChI=1S/C21H20N2O3/c24-14-13-22-20(25)11-12-21(26)23-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)23/h1-8,24H,11-15H2,(H,22,25)

Composition: C (72.40%), H (5.79%), N (8.04%), O (13.78%)

Molar Mass: 348.402

Atom Count: 46

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	348.147392512
Formal Charge	0
FSP3	0.24
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	KCIDEKJZCAKKOQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	94.33
Topological Polar Surface Area	69.64
Polarizability	37.67
Ring Count	3
Rotatable Bond Count	5

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