N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

C31H31F2N3O4 — CID 71069122

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

N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 71069122) has the molecular formula C31H31F2N3O4 and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
• PubChem CID: 71069122
• Molecular Formula: C31H31F2N3O4
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
• SMILES: CNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)NC[C@@H](CO)Cc4c[nH]c5ccc(F)cc45)c2)OCCCC3)c1
• InChI: InChI=1S/C31H31F2N3O4/c1-34-30(38)22-10-20(11-25(33)12-22)21-9-19-4-2-3-7-40-29(19)27(13-21)31(39)36-15-18(17-37)8-23-16-35-28-6-5-24(32)14-26(23)28/h5-6,9-14,16,18,35,37H,2-4,7-8,15,17H2,1H3,(H,34,38)(H,36,39)/t18-/m0/s1
• InChIKey: JGACYNATADQXKS-SFHVURJKSA-N
• XLogP: 4.77
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 71069122) is N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

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

The canonical SMILES for N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is CNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)NC[C@@H](CO)Cc4c[nH]c5ccc(F)cc45)c2)OCCCC3)c1.

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

The InChIKey is JGACYNATADQXKS-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31F2N3O4/c1-34-30(38)22-10-20(11-25(33)12-22)21-9-19-4-2-3-7-40-29(19)27(13-21)31(39)36-15-18(17-37)8-23-16-35-28-6-5-24(32)14-26(23)28/h5-6,9-14,16,18,35,37H,2-4,7-8,15,17H2,1H3,(H,34,38)(H,36,39)/t18-/m0/s1.

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

N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 71069122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).