(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C20H18BrN3O — CID 92747680

IUPAC(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccccc1Br
InChIInChI=1S/C20H18BrN3O/c1-14-18-11-6-12-23(18)19-10-5-2-7-15(19)13-24(14)20(25)22-17-9-4-3-8-16(17)21/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyICCXYXZENHXWAU-AWEZNQCLSA-N
MW396.29 g/mol
LogP5.35
Rot. Bonds1

About (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747680) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747680
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccccc1Br
InChIInChI=1S/C20H18BrN3O/c1-14-18-11-6-12-23(18)19-10-5-2-7-15(19)13-24(14)20(25)22-17-9-4-3-8-16(17)21/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyICCXYXZENHXWAU-AWEZNQCLSA-N
XLogP5.35
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.29
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790235
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790142
(4S)-N-(2-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724085
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747734
(4S)-N-(2-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747895
4-methyl-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790137
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747716
(4R)-N-cyclopentyl-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747729
N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790154
(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747748
(4R)-4-ethyl-N-(2-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747575

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747680) is (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is C[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccccc1Br.
What is the InChIKey of (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is ICCXYXZENHXWAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-14-18-11-6-12-23(18)19-10-5-2-7-15(19)13-24(14)20(25)22-17-9-4-3-8-16(17)21/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 396.29 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).