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

C22H22BrN3O — CID 50790235

IUPACN-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)C1c2cccn2-c2ccccc2CN1C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H22BrN3O/c1-15(2)21-20-12-7-13-25(20)19-11-6-3-8-16(19)14-26(21)22(27)24-18-10-5-4-9-17(18)23/h3-13,15,21H,14H2,1-2H3,(H,24,27)
InChIKeyZXQHSARARFENJA-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.98
Rot. Bonds2

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

N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790235) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790235
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC NameN-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)C1c2cccn2-c2ccccc2CN1C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H22BrN3O/c1-15(2)21-20-12-7-13-25(20)19-11-6-3-8-16(19)14-26(21)22(27)24-18-10-5-4-9-17(18)23/h3-13,15,21H,14H2,1-2H3,(H,24,27)
InChIKeyZXQHSARARFENJA-UHFFFAOYSA-N
XLogP5.98
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790285
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680
(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747490
(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747488
(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747503
(4S)-N-(2-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724085
(4S)-N-(2-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747895
(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747463
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790142
(4R)-4-ethyl-N-(2-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747575
(4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747512
(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723938

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790235) is N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)C1c2cccn2-c2ccccc2CN1C(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is ZXQHSARARFENJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c1-15(2)21-20-12-7-13-25(20)19-11-6-3-8-16(19)14-26(21)22(27)24-18-10-5-4-9-17(18)23/h3-13,15,21H,14H2,1-2H3,(H,24,27).
What are the key properties of N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 424.34 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).