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

C24H27N3O2 — CID 92747512

IUPAC(4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C(C)C)c1
InChIInChI=1S/C24H27N3O2/c1-17(2)23-22-12-7-13-26(22)21-11-5-4-9-19(21)16-27(23)24(28)25-15-18-8-6-10-20(14-18)29-3/h4-14,17,23H,15-16H2,1-3H3,(H,25,28)/t23-/m0/s1
InChIKeyUIWYPSLEPDCXMS-QHCPKHFHSA-N
MW389.50 g/mol
LogP4.91
Rot. Bonds4

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

(4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747512) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747512
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C(C)C)c1
InChIInChI=1S/C24H27N3O2/c1-17(2)23-22-12-7-13-26(22)21-11-5-4-9-19(21)16-27(23)24(28)25-15-18-8-6-10-20(14-18)29-3/h4-14,17,23H,15-16H2,1-3H3,(H,25,28)/t23-/m0/s1
InChIKeyUIWYPSLEPDCXMS-QHCPKHFHSA-N
XLogP4.91
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790005
4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790327
(4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747960
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187
N-(2-ethylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790285
N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790154
(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747503
(4S)-4-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748280
(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747463
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747512) is (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C(C)C)c1.
What is the InChIKey of (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UIWYPSLEPDCXMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17(2)23-22-12-7-13-26(22)21-11-5-4-9-19(21)16-27(23)24(28)25-15-18-8-6-10-20(14-18)29-3/h4-14,17,23H,15-16H2,1-3H3,(H,25,28)/t23-/m0/s1.
What are the key properties of (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-methoxyphenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).