N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C26H23N3O — CID 50790187

IUPACN-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NCc1ccccc1)N1Cc2ccccc2-n2cccc2C1c1ccccc1
InChIInChI=1S/C26H23N3O/c30-26(27-18-20-10-3-1-4-11-20)29-19-22-14-7-8-15-23(22)28-17-9-16-24(28)25(29)21-12-5-2-6-13-21/h1-17,25H,18-19H2,(H,27,30)
InChIKeySYDBZRMXPCXYNR-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.29
Rot. Bonds3

About N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790187) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790187
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC NameN-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NCc1ccccc1)N1Cc2ccccc2-n2cccc2C1c1ccccc1
InChIInChI=1S/C26H23N3O/c30-26(27-18-20-10-3-1-4-11-20)29-19-22-14-7-8-15-23(22)28-17-9-16-24(28)25(29)21-12-5-2-6-13-21/h1-17,25H,18-19H2,(H,27,30)
InChIKeySYDBZRMXPCXYNR-UHFFFAOYSA-N
XLogP5.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747835
(4S)-N-[(3-methoxyphenyl)methyl]-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747836
(4R)-N-[(3-methoxyphenyl)methyl]-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747837
(4R)-N-(furan-2-ylmethyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747843
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336869
(4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748055
(4R)-4-(4-ethylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724092
(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723900
4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790245
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4S)-4-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748280

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790187) is N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(NCc1ccccc1)N1Cc2ccccc2-n2cccc2C1c1ccccc1.
What is the InChIKey of N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is SYDBZRMXPCXYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c30-26(27-18-20-10-3-1-4-11-20)29-19-22-14-7-8-15-23(22)28-17-9-16-24(28)25(29)21-12-5-2-6-13-21/h1-17,25H,18-19H2,(H,27,30).
What are the key properties of N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).