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

C26H22BrN3O — CID 46337161

IUPACN-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrN3O/c1-18-8-10-19(11-9-18)25-24-7-4-16-29(24)23-6-3-2-5-20(23)17-30(25)26(31)28-22-14-12-21(27)13-15-22/h2-16,25H,17H2,1H3,(H,28,31)
InChIKeyBDKSIWUOCUIZAH-UHFFFAOYSA-N
MW472.39 g/mol
LogP6.69
Rot. Bonds2

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

N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337161) has the molecular formula C26H22BrN3O and a molecular weight of 472.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337161
Molecular FormulaC26H22BrN3O
Molecular Weight472.39 g/mol
Exact Mass471.09
IUPAC NameN-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrN3O/c1-18-8-10-19(11-9-18)25-24-7-4-16-29(24)23-6-3-2-5-20(23)17-30(25)26(31)28-22-14-12-21(27)13-15-22/h2-16,25H,17H2,1H3,(H,28,31)
InChIKeyBDKSIWUOCUIZAH-UHFFFAOYSA-N
XLogP6.69
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748315
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
4-[4-(dimethylamino)phenyl]-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337030
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337161) is N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is BDKSIWUOCUIZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O/c1-18-8-10-19(11-9-18)25-24-7-4-16-29(24)23-6-3-2-5-20(23)17-30(25)26(31)28-22-14-12-21(27)13-15-22/h2-16,25H,17H2,1H3,(H,28,31).
What are the key properties of N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 472.39 g/mol, XLogP of 6.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).