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

C24H27N3O3 — CID 92748298

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NC(C)C)cc1OC
InChIInChI=1S/C24H27N3O3/c1-16(2)25-24(28)27-15-18-8-5-6-9-19(18)26-13-7-10-20(26)23(27)17-11-12-21(29-3)22(14-17)30-4/h5-14,16,23H,15H2,1-4H3,(H,25,28)/t23-/m0/s1
InChIKeyLRGFTEABINCXJH-QHCPKHFHSA-N
MW405.50 g/mol
LogP4.52
Rot. Bonds4

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

(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748298) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748298
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NC(C)C)cc1OC
InChIInChI=1S/C24H27N3O3/c1-16(2)25-24(28)27-15-18-8-5-6-9-19(18)26-13-7-10-20(26)23(27)17-11-12-21(29-3)22(14-17)30-4/h5-14,16,23H,15H2,1-4H3,(H,25,28)/t23-/m0/s1
InChIKeyLRGFTEABINCXJH-QHCPKHFHSA-N
XLogP4.52
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790004
(4S)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748228
(4S)-4-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748280
(4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724038
4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790005
(4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748291
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
(4R)-N-(3,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747771
(4S)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92891543
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92891544
4-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337081
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748298) is (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NC(C)C)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is LRGFTEABINCXJH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)25-24(28)27-15-18-8-5-6-9-19(18)26-13-7-10-20(26)23(27)17-11-12-21(29-3)22(14-17)30-4/h5-14,16,23H,15H2,1-4H3,(H,25,28)/t23-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).