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

C28H27N3O3 — CID 92747242

IUPAC(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C28H27N3O3/c1-3-34-23-15-13-20(14-16-23)27-26-12-7-17-30(26)25-11-5-4-8-21(25)19-31(27)28(32)29-22-9-6-10-24(18-22)33-2/h4-18,27H,3,19H2,1-2H3,(H,29,32)/t27-/m0/s1
InChIKeyKOARSQVGPICLRH-MHZLTWQESA-N
MW453.54 g/mol
LogP6.02
Rot. Bonds5

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

(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747242) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747242
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C28H27N3O3/c1-3-34-23-15-13-20(14-16-23)27-26-12-7-17-30(26)25-11-5-4-8-21(25)19-31(27)28(32)29-22-9-6-10-24(18-22)33-2/h4-18,27H,3,19H2,1-2H3,(H,29,32)/t27-/m0/s1
InChIKeyKOARSQVGPICLRH-MHZLTWQESA-N
XLogP6.02
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.02
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
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790308
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287
(4R)-4-(4-ethoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747339
(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)-4-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748156
N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790154
N-(3,5-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790156
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336768
(4R)-4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747277

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747242) is (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCOc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(OC)c2)cc1.
What is the InChIKey of (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is KOARSQVGPICLRH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-3-34-23-15-13-20(14-16-23)27-26-12-7-17-30(26)25-11-5-4-8-21(25)19-31(27)28(32)29-22-9-6-10-24(18-22)33-2/h4-18,27H,3,19H2,1-2H3,(H,29,32)/t27-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).