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

C27H25N3O3 — CID 50790156

IUPACN-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccccc2)cc(OC)c1
InChIInChI=1S/C27H25N3O3/c1-32-22-15-21(16-23(17-22)33-2)28-27(31)30-18-20-11-6-7-12-24(20)29-14-8-13-25(29)26(30)19-9-4-3-5-10-19/h3-17,26H,18H2,1-2H3,(H,28,31)
InChIKeyKPESTZWBTJYPIU-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.63
Rot. Bonds4

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

N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790156) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790156
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccccc2)cc(OC)c1
InChIInChI=1S/C27H25N3O3/c1-32-22-15-21(16-23(17-22)33-2)28-27(31)30-18-20-11-6-7-12-24(20)29-14-8-13-25(29)26(30)19-9-4-3-5-10-19/h3-17,26H,18H2,1-2H3,(H,28,31)
InChIKeyKPESTZWBTJYPIU-UHFFFAOYSA-N
XLogP5.63
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790159
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
(4R)-N-(3,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747771
(4S)-4-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747188
(4S)-4-(3-chlorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748550
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160
(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747242
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748071
N-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336807
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790308
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790156) is N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1cc(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccccc2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is KPESTZWBTJYPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-32-22-15-21(16-23(17-22)33-2)28-27(31)30-18-20-11-6-7-12-24(20)29-14-8-13-25(29)26(30)19-9-4-3-5-10-19/h3-17,26H,18H2,1-2H3,(H,28,31).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).