N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

C31H33N3O4 — CID 71069117

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 71069117) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
• PubChem CID: 71069117
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
• SMILES: CNC(=O)c1ccc(Cc2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCCC3)cc1
• InChI: InChI=1S/C31H33N3O4/c1-32-30(36)22-11-9-20(10-12-22)14-21-15-23-6-4-5-13-38-29(23)27(16-21)31(37)34-25(19-35)17-24-18-33-28-8-3-2-7-26(24)28/h2-3,7-12,15-16,18,25,33,35H,4-6,13-14,17,19H2,1H3,(H,32,36)(H,34,37)/t25-/m1/s1
• InChIKey: CYWKBSSVLAZVDH-RUZDIDTESA-N
• XLogP: 4.17
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 71069117) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is CNC(=O)c1ccc(Cc2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCCC3)cc1.

What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?

The InChIKey is CYWKBSSVLAZVDH-RUZDIDTESA-N. The full InChI is InChI=1S/C31H33N3O4/c1-32-30(36)22-11-9-20(10-12-22)14-21-15-23-6-4-5-13-38-29(23)27(16-21)31(37)34-25(19-35)17-24-18-33-28-8-3-2-7-26(24)28/h2-3,7-12,15-16,18,25,33,35H,4-6,13-14,17,19H2,1H3,(H,32,36)(H,34,37)/t25-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 71069117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).