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

C25H25F3N2OS — CID 45273329

IUPAC3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIInChI=1S/C25H25F3N2OS/c1-15-8-9-17-18(12-15)30-23(16-6-2-3-7-21(16)32-25(26,27)28)22-19(29-17)13-24(14-20(22)31)10-4-5-11-24/h2-3,6-9,12,23,29-30H,4-5,10-11,13-14H2,1H3
InChIKeyRJHHBWPHDDZAHU-UHFFFAOYSA-N
MW458.55 g/mol
LogP7.36
Rot. Bonds2

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

3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (PubChem CID 45273329) has the molecular formula C25H25F3N2OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one.

Molecular Properties

Compound Name3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
PubChem CID45273329
Molecular FormulaC25H25F3N2OS
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIInChI=1S/C25H25F3N2OS/c1-15-8-9-17-18(12-15)30-23(16-6-2-3-7-21(16)32-25(26,27)28)22-19(29-17)13-24(14-20(22)31)10-4-5-11-24/h2-3,6-9,12,23,29-30H,4-5,10-11,13-14H2,1H3
InChIKeyRJHHBWPHDDZAHU-UHFFFAOYSA-N
XLogP7.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
11-(2-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2856630
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-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45267305
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
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
9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2887061

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]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-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (CID 45273329) is 3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]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-(trifluoromethylsulfanyl)phenyl]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-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is Cc1ccc2c(c1)NC(c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2.
What is the InChIKey of 3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The InChIKey is RJHHBWPHDDZAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2OS/c1-15-8-9-17-18(12-15)30-23(16-6-2-3-7-21(16)32-25(26,27)28)22-19(29-17)13-24(14-20(22)31)10-4-5-11-24/h2-3,6-9,12,23,29-30H,4-5,10-11,13-14H2,1H3.
What are the key properties of 3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
3-methyl-6-[2-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one has a molecular weight of 458.55 g/mol, XLogP of 7.36, 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-(trifluoromethylsulfanyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is sourced from PubChem (CID 45273329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).