3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one

C25H28N2OS — CID 45267305

IUPAC3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCSc1ccccc1C1Nc2cc(C)ccc2NC2=C1C(=O)CC1(CCCC1)C2
InChIInChI=1S/C25H28N2OS/c1-16-9-10-18-19(13-16)27-24(17-7-3-4-8-22(17)29-2)23-20(26-18)14-25(15-21(23)28)11-5-6-12-25/h3-4,7-10,13,24,26-27H,5-6,11-12,14-15H2,1-2H3
InChIKeyJAGBDJWFJCMSEX-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.47
Rot. Bonds2

About 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one

3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (PubChem CID 45267305) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one.

Molecular Properties

Compound Name3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
PubChem CID45267305
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCSc1ccccc1C1Nc2cc(C)ccc2NC2=C1C(=O)CC1(CCCC1)C2
InChIInChI=1S/C25H28N2OS/c1-16-9-10-18-19(13-16)27-24(17-7-3-4-8-22(17)29-2)23-20(26-18)14-25(15-21(23)28)11-5-6-12-25/h3-4,7-10,13,24,26-27H,5-6,11-12,14-15H2,1-2H3
InChIKeyJAGBDJWFJCMSEX-UHFFFAOYSA-N
XLogP6.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
CID 2892007
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
3-methyl-6-[2-(trifluoromethyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 44250209
3,9,9-trimethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45269034
3,9,9-trimethyl-6-(2-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45269883
6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45272456
3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45273329
2,3,4,5,10,11-Hexahydro-3,3-dimethyl-11-(2-thienyl)-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841634
AK-968/14001141
CID 2876696
11-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2887079
6-(4-Methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878822
3,3,7,8-tetramethyl-11-(3-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2879787

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The IUPAC name of 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (CID 45267305) is 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one.
What is the SMILES notation for 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The canonical SMILES for 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is CSc1ccccc1C1Nc2cc(C)ccc2NC2=C1C(=O)CC1(CCCC1)C2.
What is the InChIKey of 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The InChIKey is JAGBDJWFJCMSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-16-9-10-18-19(13-16)27-24(17-7-3-4-8-22(17)29-2)23-20(26-18)14-25(15-21(23)28)11-5-6-12-25/h3-4,7-10,13,24,26-27H,5-6,11-12,14-15H2,1-2H3.
What are the key properties of 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one has a molecular weight of 404.58 g/mol, XLogP of 6.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is sourced from PubChem (CID 45267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).