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

C26H23N3O — CID 92747777

IUPAC(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H23N3O/c1-19-13-15-22(16-14-19)27-26(30)29-18-21-10-5-6-11-23(21)28-17-7-12-24(28)25(29)20-8-3-2-4-9-20/h2-17,25H,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyIJOIOKSASWHGTJ-RUZDIDTESA-N
MW393.49 g/mol
LogP5.92
Rot. Bonds2

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

(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747777) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747777
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H23N3O/c1-19-13-15-22(16-14-19)27-26(30)29-18-21-10-5-6-11-23(21)28-17-7-12-24(28)25(29)20-8-3-2-4-9-20/h2-17,25H,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyIJOIOKSASWHGTJ-RUZDIDTESA-N
XLogP5.92
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337161
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748315
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
(4R)-N-(4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747882
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747349
(4R)-N-(3,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747771

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747777) is (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is IJOIOKSASWHGTJ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23N3O/c1-19-13-15-22(16-14-19)27-26(30)29-18-21-10-5-6-11-23(21)28-17-7-12-24(28)25(29)20-8-3-2-4-9-20/h2-17,25H,18H2,1H3,(H,27,30)/t25-/m1/s1.
What are the key properties of (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).