N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

C31H31FN6O6 — CID 70034512

About N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 70034512) has the molecular formula C31H31FN6O6 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
• PubChem CID: 70034512
• Molecular Formula: C31H31FN6O6
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.23
• IUPAC Name: N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccc5ocnc45)n3)c(F)c2)CC1
• InChI: InChI=1S/C31H31FN6O6/c1-20(34-29(39)26-8-3-16-42-26)31(40)38-13-4-11-37(14-15-38)12-5-17-41-21-9-10-22(24(32)18-21)28-35-30(44-36-28)23-6-2-7-25-27(23)33-19-43-25/h2-3,6-10,16,18-20H,4-5,11-15,17H2,1H3,(H,34,39)/t20-/m0/s1
• InChIKey: AVMLTOLWNLXPOP-FQEVSTJZSA-N
• XLogP: 4.40
• TPSA: 139.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (CID 70034512) is N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccc5ocnc45)n3)c(F)c2)CC1.

What is the InChIKey of N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The InChIKey is AVMLTOLWNLXPOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31FN6O6/c1-20(34-29(39)26-8-3-16-42-26)31(40)38-13-4-11-37(14-15-38)12-5-17-41-21-9-10-22(24(32)18-21)28-35-30(44-36-28)23-6-2-7-25-27(23)33-19-43-25/h2-3,6-10,16,18-20H,4-5,11-15,17H2,1H3,(H,34,39)/t20-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 602.62 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[3-[4-[5-(1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 70034512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).