N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide

C28H27N3O2 — CID 2940105

IUPACN-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C28H27N3O2/c1-17-7-9-19(10-8-17)21-15-25-27(26(33)16-21)28(31-24-6-4-3-5-23(24)30-25)20-11-13-22(14-12-20)29-18(2)32/h3-14,21,28,30-31H,15-16H2,1-2H3,(H,29,32)
InChIKeyKWZFNXJXMQGOAQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.93
Rot. Bonds3

About N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide

N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide (PubChem CID 2940105) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
PubChem CID2940105
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC NameN-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C28H27N3O2/c1-17-7-9-19(10-8-17)21-15-25-27(26(33)16-21)28(31-24-6-4-3-5-23(24)30-25)20-11-13-22(14-12-20)29-18(2)32/h3-14,21,28,30-31H,15-16H2,1-2H3,(H,29,32)
InChIKeyKWZFNXJXMQGOAQ-UHFFFAOYSA-N
XLogP5.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(6S,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1239672
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 4234759
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
(6S,9S)-9-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264695
(6R,9R)-6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1205158
methyl 4-[(6R,9S)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1038826
N-[4-[(6S)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1094388
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
6-(3-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4211387
9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2927166
(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41029614

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide (CID 2940105) is N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)cc1.
What is the InChIKey of N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
The InChIKey is KWZFNXJXMQGOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-17-7-9-19(10-8-17)21-15-25-27(26(33)16-21)28(31-24-6-4-3-5-23(24)30-25)20-11-13-22(14-12-20)29-18(2)32/h3-14,21,28,30-31H,15-16H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 5.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide is sourced from PubChem (CID 2940105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).