2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C29H28N2O2S — CID 2897778

IUPAC2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H28N2O2S/c1-29(2)16-24-26(25(32)17-29)27(18-9-12-21(34-3)13-10-18)31-22-14-11-20(15-23(22)30-24)28(33)19-7-5-4-6-8-19/h4-15,27,30-31H,16-17H2,1-3H3
InChIKeyWRHWVTLMQLHNSV-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.86
Rot. Bonds4

About 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2897778) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2897778
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H28N2O2S/c1-29(2)16-24-26(25(32)17-29)27(18-9-12-21(34-3)13-10-18)31-22-14-11-20(15-23(22)30-24)28(33)19-7-5-4-6-8-19/h4-15,27,30-31H,16-17H2,1-3H3
InChIKeyWRHWVTLMQLHNSV-UHFFFAOYSA-N
XLogP6.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-2-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40581548
(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 41172990
(6R)-3-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 51451916
(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42564119
6-(1,3-benzodioxol-5-yl)-2-benzoyl-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2896837
(6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6548535
(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40733718
(6S)-2-benzoyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 94857206
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1126018
2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 22330355
2-benzoyl-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883844

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2897778) is 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CSc1ccc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is WRHWVTLMQLHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-29(2)16-24-26(25(32)17-29)27(18-9-12-21(34-3)13-10-18)31-22-14-11-20(15-23(22)30-24)28(33)19-7-5-4-6-8-19/h4-15,27,30-31H,16-17H2,1-3H3.
What are the key properties of 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 468.62 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2897778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).