(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C23H25N3O — CID 92748537

IUPAC(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCCNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1cccc(C)c1
InChIInChI=1S/C23H25N3O/c1-3-13-24-23(27)26-16-19-9-4-5-11-20(19)25-14-7-12-21(25)22(26)18-10-6-8-17(2)15-18/h4-12,14-15,22H,3,13,16H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyOMQSKQAUMWYBFH-JOCHJYFZSA-N
MW359.47 g/mol
LogP4.81
Rot. Bonds3

About (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748537) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748537
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCCNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1cccc(C)c1
InChIInChI=1S/C23H25N3O/c1-3-13-24-23(27)26-16-19-9-4-5-11-20(19)25-14-7-12-21(25)22(26)18-10-6-8-17(2)15-18/h4-12,14-15,22H,3,13,16H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyOMQSKQAUMWYBFH-JOCHJYFZSA-N
XLogP4.81
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748546
ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 50790029
N-(furan-2-ylmethyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337268
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(4R)-N-(4-bromo-3-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748517
(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747835
(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748596
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748537) is (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCCNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1cccc(C)c1.
What is the InChIKey of (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is OMQSKQAUMWYBFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-13-24-23(27)26-16-19-9-4-5-11-20(19)25-14-7-12-21(25)22(26)18-10-6-8-17(2)15-18/h4-12,14-15,22H,3,13,16H2,1-2H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).