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

C25H20ClN3O — CID 50790034

IUPAC4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1)N1Cc2ccccc2-n2cccc2C1c1ccccc1Cl
InChIInChI=1S/C25H20ClN3O/c26-21-13-6-5-12-20(21)24-23-15-8-16-28(23)22-14-7-4-9-18(22)17-29(24)25(30)27-19-10-2-1-3-11-19/h1-16,24H,17H2,(H,27,30)
InChIKeyFLQOUBBYHUQMLN-UHFFFAOYSA-N
MW413.91 g/mol
LogP6.27
Rot. Bonds2

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

4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790034) has the molecular formula C25H20ClN3O and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790034
Molecular FormulaC25H20ClN3O
Molecular Weight413.91 g/mol
Exact Mass413.13
IUPAC Name4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1)N1Cc2ccccc2-n2cccc2C1c1ccccc1Cl
InChIInChI=1S/C25H20ClN3O/c26-21-13-6-5-12-20(21)24-23-15-8-16-28(23)22-14-7-4-9-18(22)17-29(24)25(30)27-19-10-2-1-3-11-19/h1-16,24H,17H2,(H,27,30)
InChIKeyFLQOUBBYHUQMLN-UHFFFAOYSA-N
XLogP6.27
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(2-methylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748688
4-(2-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337333
4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337314
(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724155
(4R)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724156
ethyl 2-[[(4S)-4-(2-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748634
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747349
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747793
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724198

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790034) is 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1ccccc1)N1Cc2ccccc2-n2cccc2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is FLQOUBBYHUQMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O/c26-21-13-6-5-12-20(21)24-23-15-8-16-28(23)22-14-7-4-9-18(22)17-29(24)25(30)27-19-10-2-1-3-11-19/h1-16,24H,17H2,(H,27,30).
What are the key properties of 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).