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

C24H25ClN2O — CID 45269049

IUPAC6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2
InChIInChI=1S/C24H25ClN2O/c1-15-8-9-18-19(12-15)27-23(16-6-2-3-7-17(16)25)22-20(26-18)13-24(14-21(22)28)10-4-5-11-24/h2-3,6-9,12,23,26-27H,4-5,10-11,13-14H2,1H3
InChIKeyQWCJEASGZREXEI-UHFFFAOYSA-N
MW392.93 g/mol
LogP6.40
Rot. Bonds1

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

6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (PubChem CID 45269049) has the molecular formula C24H25ClN2O and a molecular weight of 392.93 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
PubChem CID45269049
Molecular FormulaC24H25ClN2O
Molecular Weight392.93 g/mol
Exact Mass392.17
IUPAC Name6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2
InChIInChI=1S/C24H25ClN2O/c1-15-8-9-18-19(12-15)27-23(16-6-2-3-7-17(16)25)22-20(26-18)13-24(14-21(22)28)10-4-5-11-24/h2-3,6-9,12,23,26-27H,4-5,10-11,13-14H2,1H3
InChIKeyQWCJEASGZREXEI-UHFFFAOYSA-N
XLogP6.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
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
11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2892090
11-(2,3-dichlorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2894949
6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2856630
6-(2,4-Dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3839386
6-(4-chloro-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3128849
11-(2-chlorophenyl)-3,3,8-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2876782
6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3622597
3-chloro-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4078100

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The IUPAC name of 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one (CID 45269049) is 6-(2-chlorophenyl)-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-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is Cc1ccc2c(c1)NC(c1ccccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2.
What is the InChIKey of 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
The InChIKey is QWCJEASGZREXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O/c1-15-8-9-18-19(12-15)27-23(16-6-2-3-7-17(16)25)22-20(26-18)13-24(14-21(22)28)10-4-5-11-24/h2-3,6-9,12,23,26-27H,4-5,10-11,13-14H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one?
6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one has a molecular weight of 392.93 g/mol, XLogP of 6.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one is sourced from PubChem (CID 45269049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).