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

C25H24F4N2O — CID 45272456

IUPAC6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIInChI=1S/C25H24F4N2O/c1-14-7-8-17-18(11-14)31-23(21-15(25(27,28)29)5-4-6-16(21)26)22-19(30-17)12-24(13-20(22)32)9-2-3-10-24/h4-8,11,23,30-31H,2-3,9-10,12-13H2,1H3
InChIKeyDOAKAPZVAOXJFN-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.91
Rot. Bonds1

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

6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (PubChem CID 45272456) has the molecular formula C25H24F4N2O and a molecular weight of 444.47 g/mol. Its IUPAC name is 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one.

Molecular Properties

Compound Name6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
PubChem CID45272456
Molecular FormulaC25H24F4N2O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIInChI=1S/C25H24F4N2O/c1-14-7-8-17-18(11-14)31-23(21-15(25(27,28)29)5-4-6-16(21)26)22-19(30-17)12-24(13-20(22)32)9-2-3-10-24/h4-8,11,23,30-31H,2-3,9-10,12-13H2,1H3
InChIKeyDOAKAPZVAOXJFN-UHFFFAOYSA-N
XLogP6.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-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

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The IUPAC name of 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) is 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one.
What is the SMILES notation for 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The canonical SMILES for 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is Cc1ccc2c(c1)NC(c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2.
What is the InChIKey of 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The InChIKey is DOAKAPZVAOXJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O/c1-14-7-8-17-18(11-14)31-23(21-15(25(27,28)29)5-4-6-16(21)26)22-19(30-17)12-24(13-20(22)32)9-2-3-10-24/h4-8,11,23,30-31H,2-3,9-10,12-13H2,1H3.
What are the key properties of 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one has a molecular weight of 444.47 g/mol, XLogP of 6.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is sourced from PubChem (CID 45272456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).