[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

C25H23ClN2O — CID 22219697

IUPAC[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc(C2=CCCCC2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C25H23ClN2O/c26-23-15-19(18-7-2-1-3-8-18)12-13-22(23)25(29)28-17-21-10-6-14-27(21)16-20-9-4-5-11-24(20)28/h4-7,9-15H,1-3,8,16-17H2
InChIKeyOSTJINGTXSSPCF-UHFFFAOYSA-N
MW402.93 g/mol
LogP6.31
Rot. Bonds2

About [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (PubChem CID 22219697) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
PubChem CID22219697
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc(C2=CCCCC2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C25H23ClN2O/c26-23-15-19(18-7-2-1-3-8-18)12-13-22(23)25(29)28-17-21-10-6-14-27(21)16-20-9-4-5-11-24(20)28/h4-7,9-15H,1-3,8,16-17H2
InChIKeyOSTJINGTXSSPCF-UHFFFAOYSA-N
XLogP6.31
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 10181266
(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 10308885
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid
CID 161313614
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 91589505
2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344026
2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344154
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The IUPAC name of [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (CID 22219697) is [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.
What is the SMILES notation for [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The canonical SMILES for [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is O=C(c1ccc(C2=CCCCC2)cc1Cl)N1Cc2cccn2Cc2ccccc21.
What is the InChIKey of [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The InChIKey is OSTJINGTXSSPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c26-23-15-19(18-7-2-1-3-8-18)12-13-22(23)25(29)28-17-21-10-6-14-27(21)16-20-9-4-5-11-24(20)28/h4-7,9-15H,1-3,8,16-17H2.
What are the key properties of [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone has a molecular weight of 402.93 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 22219697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).