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

C27H24BrN3O — CID 92748412

IUPAC(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C27H24BrN3O/c1-2-19-12-14-20(15-13-19)26-25-11-6-16-30(25)24-10-4-3-7-21(24)18-31(26)27(32)29-23-9-5-8-22(28)17-23/h3-17,26H,2,18H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyRXXMTSUDRPZMKV-SANMLTNESA-N
MW486.41 g/mol
LogP6.94
Rot. Bonds3

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

(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748412) has the molecular formula C27H24BrN3O and a molecular weight of 486.41 g/mol. Its IUPAC name is (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748412
Molecular FormulaC27H24BrN3O
Molecular Weight486.41 g/mol
Exact Mass485.11
IUPAC Name(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C27H24BrN3O/c1-2-19-12-14-20(15-13-19)26-25-11-6-16-30(25)24-10-4-3-7-21(24)18-31(26)27(32)29-23-9-5-8-22(28)17-23/h3-17,26H,2,18H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyRXXMTSUDRPZMKV-SANMLTNESA-N
XLogP6.94
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
(4R)-N-(3-bromophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747793
(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4S)-N-(2-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724085
(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748427
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
(4S)-4-[4-(dimethylamino)phenyl]-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747986
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733
(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748425
(4S)-N-(3-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747901

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748412) is (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is RXXMTSUDRPZMKV-SANMLTNESA-N. The full InChI is InChI=1S/C27H24BrN3O/c1-2-19-12-14-20(15-13-19)26-25-11-6-16-30(25)24-10-4-3-7-21(24)18-31(26)27(32)29-23-9-5-8-22(28)17-23/h3-17,26H,2,18H2,1H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).