(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

IUPAC(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
SMILESCOc1cc(OC2CC(OC)C2)cc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c1F
InChIInChI=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
InChIKeyVRUSKSWQLRITQD-RJYAGPCLSA-N
MW486.54 g/mol
LogP4.60
Rot. Bonds13

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 CID155924189
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
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
SMILESCOc1cc(OC2CC(OC)C2)cc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c1F
InChIInChI=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
InChIKeyVRUSKSWQLRITQD-RJYAGPCLSA-N
XLogP4.60
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).