2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H26N2O2 — CID 22330355

IUPAC2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H26N2O2/c1-2-18-11-13-19(14-12-18)27-26-23(9-6-10-25(26)31)29-24-17-21(15-16-22(24)30-27)28(32)20-7-4-3-5-8-20/h3-5,7-8,11-17,27,29-30H,2,6,9-10H2,1H3
InChIKeyJNIDOYJWRIWCAN-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.07
Rot. Bonds4

About 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 22330355) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID22330355
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H26N2O2/c1-2-18-11-13-19(14-12-18)27-26-23(9-6-10-25(26)31)29-24-17-21(15-16-22(24)30-27)28(32)20-7-4-3-5-8-20/h3-5,7-8,11-17,27,29-30H,2,6,9-10H2,1H3
InChIKeyJNIDOYJWRIWCAN-UHFFFAOYSA-N
XLogP6.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1126018
2-benzoyl-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883844
2-benzoyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2892209
2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2897330
(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41154116
2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883846
(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41103918
2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2892104
2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4679859
2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883845
2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2892457
(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41068952

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 22330355) is 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JNIDOYJWRIWCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-2-18-11-13-19(14-12-18)27-26-23(9-6-10-25(26)31)29-24-17-21(15-16-22(24)30-27)28(32)20-7-4-3-5-8-20/h3-5,7-8,11-17,27,29-30H,2,6,9-10H2,1H3.
What are the key properties of 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 422.53 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 22330355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).