(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C22H22N2O2S — CID 2279430

IUPAC(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@H]2[C@H]3C(=O)CCC=C3Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C22H22N2O2S/c1-14(25)24-19-8-4-3-6-17(19)23-18-7-5-9-20(26)21(18)22(24)15-10-12-16(27-2)13-11-15/h3-4,6-8,10-13,21-23H,5,9H2,1-2H3/t21-,22+/m1/s1
InChIKeyOURTUMYJHSFPMJ-YADHBBJMSA-N
MW378.50 g/mol
LogP4.79
Rot. Bonds2

About (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2279430) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2279430
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc([C@H]2[C@H]3C(=O)CCC=C3Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C22H22N2O2S/c1-14(25)24-19-8-4-3-6-17(19)23-18-7-5-9-20(26)21(18)22(24)15-10-12-16(27-2)13-11-15/h3-4,6-8,10-13,21-23H,5,9H2,1-2H3/t21-,22+/m1/s1
InChIKeyOURTUMYJHSFPMJ-YADHBBJMSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,6aR)-6-(4-methoxyphenyl)-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2280553
(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2029191
(6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2279168
12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one
CID 4117632
5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one
CID 147206322
(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 132539338
(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2265891
6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4575478
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
4-[(6S,6aS,9R)-9-(4-tert-butylphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoate
CID 2722318
(6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2722317

Frequently Asked Questions

What is the IUPAC name of (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2279430) is (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CSc1ccc([C@H]2[C@H]3C(=O)CCC=C3Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OURTUMYJHSFPMJ-YADHBBJMSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-14(25)24-19-8-4-3-6-17(19)23-18-7-5-9-20(26)21(18)22(24)15-10-12-16(27-2)13-11-15/h3-4,6-8,10-13,21-23H,5,9H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.50 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR)-5-acetyl-6-(4-methylsulfanylphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2279430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).