(4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C30H29N3O2 — CID 92723976

About (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723976) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92723976
• Molecular Formula: C30H29N3O2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.23
• IUPAC Name: (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc3c2CCCC3)cc1
• InChI: InChI=1S/C30H29N3O2/c1-35-24-17-15-22(16-18-24)29-28-14-7-19-32(28)27-13-5-3-9-23(27)20-33(29)30(34)31-26-12-6-10-21-8-2-4-11-25(21)26/h3,5-7,9-10,12-19,29H,2,4,8,11,20H2,1H3,(H,31,34)/t29-/m1/s1
• InChIKey: RIRLTMIVZCXNPS-GDLZYMKVSA-N
• XLogP: 6.50
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723976) is (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc3c2CCCC3)cc1.

What is the InChIKey of (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is RIRLTMIVZCXNPS-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-35-24-17-15-22(16-18-24)29-28-14-7-19-32(28)27-13-5-3-9-23(27)20-33(29)30(34)31-26-12-6-10-21-8-2-4-11-25(21)26/h3,5-7,9-10,12-19,29H,2,4,8,11,20H2,1H3,(H,31,34)/t29-/m1/s1.

What are the key properties of (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

(4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).