N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C26H22ClN3O — CID 46337227

IUPACN-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C26H22ClN3O/c1-18-8-6-10-19(16-18)25-24-14-7-15-29(24)23-13-5-2-9-20(23)17-30(25)26(31)28-22-12-4-3-11-21(22)27/h2-16,25H,17H2,1H3,(H,28,31)
InChIKeyKPAPOGRSZLAVDK-UHFFFAOYSA-N
MW427.94 g/mol
LogP6.58
Rot. Bonds2

About N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337227) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337227
Molecular FormulaC26H22ClN3O
Molecular Weight427.94 g/mol
Exact Mass427.15
IUPAC NameN-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C26H22ClN3O/c1-18-8-6-10-19(16-18)25-24-14-7-15-29(24)23-13-5-2-9-20(23)17-30(25)26(31)28-22-12-4-3-11-21(22)27/h2-16,25H,17H2,1H3,(H,28,31)
InChIKeyKPAPOGRSZLAVDK-UHFFFAOYSA-N
XLogP6.58
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
(4S)-N-(2-chloro-4-methylphenyl)-4-(3-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748564
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748561
(4S)-4-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748562
(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723998
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748589
(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748537
(4R)-N-(4-bromo-3-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748517

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337227) is N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1cccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is KPAPOGRSZLAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O/c1-18-8-6-10-19(16-18)25-24-14-7-15-29(24)23-13-5-2-9-20(23)17-30(25)26(31)28-22-12-4-3-11-21(22)27/h2-16,25H,17H2,1H3,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 6.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).