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

C29H28ClN3O4 — CID 24959837

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

7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 24959837) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

• Compound Name: 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
• PubChem CID: 24959837
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
• SMILES: NC(=O)c1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCCC3)cc1Cl
• InChI: InChI=1S/C29H28ClN3O4/c30-25-14-17(8-9-23(25)28(31)35)19-11-18-5-3-4-10-37-27(18)24(13-19)29(36)33-21(16-34)12-20-15-32-26-7-2-1-6-22(20)26/h1-2,6-9,11,13-15,21,32,34H,3-5,10,12,16H2,(H2,31,35)(H,33,36)/t21-/m1/s1
• InChIKey: MBMKLGLRSVBKBI-OAQYLSRUSA-N
• XLogP: 4.64
• TPSA: 117.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 24959837) is 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

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

The canonical SMILES for 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is NC(=O)c1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCCC3)cc1Cl.

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

The InChIKey is MBMKLGLRSVBKBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c30-25-14-17(8-9-23(25)28(31)35)19-11-18-5-3-4-10-37-27(18)24(13-19)29(36)33-21(16-34)12-20-15-32-26-7-2-1-6-22(20)26/h1-2,6-9,11,13-15,21,32,34H,3-5,10,12,16H2,(H2,31,35)(H,33,36)/t21-/m1/s1.

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

7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 24959837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).