(7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C₂₅H₃₁FN₄O₅ — CID 155924189

About (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 155924189) has the molecular formula C₂₅H₃₁FN₄O₅ and a molecular weight of 486.54 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

• Compound Name: (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
• PubChem CID: 155924189
• Molecular Formula: C₂₅H₃₁FN₄O₅
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.23
• IUPAC Name: (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
• SMILES: COc1cc(OC2CC(OC)C2)cc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c1F
• InChI: InChI=1S/C25H31FN4O5/c1-32-15-10-16(11-15)35-17-12-18(23(26)22(13-17)33-2)20-14-29-24(30-20)19(27)6-4-3-5-7-21(31)25-28-8-9-34-25/h8-9,12-16,19H,3-7,10-11,27H2,1-2H3,(H,29,30)/t15?,16?,19-/m0/s1
• InChIKey: VRUSKSWQLRITQD-RJYAGPCLSA-N
• XLogP: 4.60
• TPSA: 125.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 155924189) is (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

What is the SMILES notation for (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The canonical SMILES for (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is COc1cc(OC2CC(OC)C2)cc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c1F.

What is the InChIKey of (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The InChIKey is VRUSKSWQLRITQD-RJYAGPCLSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-32-15-10-16(11-15)35-17-12-18(23(26)22(13-17)33-2)20-14-29-24(30-20)19(27)6-4-3-5-7-21(31)25-28-8-9-34-25/h8-9,12-16,19H,3-7,10-11,27H2,1-2H3,(H,29,30)/t15?,16?,19-/m0/s1.

What are the key properties of (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

(7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 486.54 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-7-[5-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 155924189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924189 — identifiers, structure, computed properties (public domain)

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