(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C25H20BrN3O — CID 92747793

IUPAC(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C25H20BrN3O/c26-20-11-6-12-21(16-20)27-25(30)29-17-19-10-4-5-13-22(19)28-15-7-14-23(28)24(29)18-8-2-1-3-9-18/h1-16,24H,17H2,(H,27,30)/t24-/m1/s1
InChIKeyBYVYWBRICZIISB-XMMPIXPASA-N
MW458.36 g/mol
LogP6.38
Rot. Bonds2

About (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747793) has the molecular formula C25H20BrN3O and a molecular weight of 458.36 g/mol. Its IUPAC name is (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747793
Molecular FormulaC25H20BrN3O
Molecular Weight458.36 g/mol
Exact Mass457.08
IUPAC Name(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C25H20BrN3O/c26-20-11-6-12-21(16-20)27-25(30)29-17-19-10-4-5-13-22(19)28-15-7-14-23(28)24(29)18-8-2-1-3-9-18/h1-16,24H,17H2,(H,27,30)/t24-/m1/s1
InChIKeyBYVYWBRICZIISB-XMMPIXPASA-N
XLogP6.38
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748412
(4S)-N-(3-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747901
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4R)-N-(3,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747771
(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748022
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337161
N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790156
(4R)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747417

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747793) is (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1cccc(Br)c1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1.
What is the InChIKey of (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is BYVYWBRICZIISB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20BrN3O/c26-20-11-6-12-21(16-20)27-25(30)29-17-19-10-4-5-13-22(19)28-15-7-14-23(28)24(29)18-8-2-1-3-9-18/h1-16,24H,17H2,(H,27,30)/t24-/m1/s1.
What are the key properties of (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).