(4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C26H25N3O4 — CID 92748291

About (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748291) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92748291
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCc2ccco2)cc1OC
• InChI: InChI=1S/C26H25N3O4/c1-31-23-12-11-18(15-24(23)32-2)25-22-10-5-13-28(22)21-9-4-3-7-19(21)17-29(25)26(30)27-16-20-8-6-14-33-20/h3-15,25H,16-17H2,1-2H3,(H,27,30)/t25-/m1/s1
• InChIKey: MYEGRSNUOQVQQO-RUZDIDTESA-N
• XLogP: 4.90
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748291) is (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCc2ccco2)cc1OC.

What is the InChIKey of (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is MYEGRSNUOQVQQO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25N3O4/c1-31-23-12-11-18(15-24(23)32-2)25-22-10-5-13-28(22)21-9-4-3-7-19(21)17-29(25)26(30)27-16-20-8-6-14-33-20/h3-15,25H,16-17H2,1-2H3,(H,27,30)/t25-/m1/s1.

What are the key properties of (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

(4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).