(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H35N3O2S — CID 41457540

IUPAC(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H35N3O2S/c1-29(2)17-23-27(25(33)18-29)28(20-11-13-21(35-3)14-12-20)32(24-10-6-5-9-22(24)30-23)19-26(34)31-15-7-4-8-16-31/h5-6,9-14,28,30H,4,7-8,15-19H2,1-3H3/t28-/m0/s1
InChIKeyLNZICPRGYZZDRN-NDEPHWFRSA-N
MW489.69 g/mol
LogP6.04
Rot. Bonds4

About (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41457540) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41457540
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H35N3O2S/c1-29(2)17-23-27(25(33)18-29)28(20-11-13-21(35-3)14-12-20)32(24-10-6-5-9-22(24)30-23)19-26(34)31-15-7-4-8-16-31/h5-6,9-14,28,30H,4,7-8,15-19H2,1-3H3/t28-/m0/s1
InChIKeyLNZICPRGYZZDRN-NDEPHWFRSA-N
XLogP6.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-9,9-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457528
phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090133
ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056172
6-(4-chlorophenyl)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055919
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055908
6-(3,5-difluorophenyl)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056344
5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055134
5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055207
ethyl 4-[2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056355
6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055255
ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056052
6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055201

Frequently Asked Questions

What is the IUPAC name of (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41457540) is (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1.
What is the InChIKey of (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LNZICPRGYZZDRN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-29(2)17-23-27(25(33)18-29)28(20-11-13-21(35-3)14-12-20)32(24-10-6-5-9-22(24)30-23)19-26(34)31-15-7-4-8-16-31/h5-6,9-14,28,30H,4,7-8,15-19H2,1-3H3/t28-/m0/s1.
What are the key properties of (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 489.69 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41457540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).