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

C21H21N3O2 — CID 50790154

IUPACN-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3C2C)c1
InChIInChI=1S/C21H21N3O2/c1-15-19-11-6-12-23(19)20-10-4-3-7-16(20)14-24(15)21(25)22-17-8-5-9-18(13-17)26-2/h3-13,15H,14H2,1-2H3,(H,22,25)
InChIKeyNLFCUXWEPOZEOQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.59
Rot. Bonds2

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

N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790154) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790154
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3C2C)c1
InChIInChI=1S/C21H21N3O2/c1-15-19-11-6-12-23(19)20-10-4-3-7-16(20)14-24(15)21(25)22-17-8-5-9-18(13-17)26-2/h3-13,15H,14H2,1-2H3,(H,22,25)
InChIKeyNLFCUXWEPOZEOQ-UHFFFAOYSA-N
XLogP4.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790137
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160
(4S)-4-(3-chlorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748550
(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747716
(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747242
N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790156
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(4S)-4-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748156
(4S)-4-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747188
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747734
N-(3,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790159
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790154) is N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3C2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is NLFCUXWEPOZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-19-11-6-12-23(19)20-10-4-3-7-16(20)14-24(15)21(25)22-17-8-5-9-18(13-17)26-2/h3-13,15H,14H2,1-2H3,(H,22,25).
What are the key properties of N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).