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

C21H15ClN2O — CID 10308885

IUPAC(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESC#Cc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H15ClN2O/c1-2-15-9-10-18(19(22)12-15)21(25)24-14-17-7-5-11-23(17)13-16-6-3-4-8-20(16)24/h1,3-12H,13-14H2
InChIKeyBUAFJZDTLNWHPF-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.33
Rot. Bonds1

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

(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (PubChem CID 10308885) has the molecular formula C21H15ClN2O and a molecular weight of 346.82 g/mol. Its IUPAC name is (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
PubChem CID10308885
Molecular FormulaC21H15ClN2O
Molecular Weight346.82 g/mol
Exact Mass346.09
IUPAC Name(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESC#Cc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H15ClN2O/c1-2-15-9-10-18(19(22)12-15)21(25)24-14-17-7-5-11-23(17)13-16-6-3-4-8-20(16)24/h1,3-12H,13-14H2
InChIKeyBUAFJZDTLNWHPF-UHFFFAOYSA-N
XLogP4.33
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219697
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344154
[2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 10181266
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
(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-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
CID 160614657

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The IUPAC name of (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (CID 10308885) is (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The canonical SMILES for (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is C#Cc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1.
What is the InChIKey of (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The InChIKey is BUAFJZDTLNWHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O/c1-2-15-9-10-18(19(22)12-15)21(25)24-14-17-7-5-11-23(17)13-16-6-3-4-8-20(16)24/h1,3-12H,13-14H2.
What are the key properties of (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone has a molecular weight of 346.82 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 10308885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).