(7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C20H23FN4O3 — CID 149492749

IUPAC(7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESCOc1ccc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c(F)c1
InChIInChI=1S/C20H23FN4O3/c1-27-13-7-8-14(15(21)11-13)17-12-24-19(25-17)16(22)5-3-2-4-6-18(26)20-23-9-10-28-20/h7-12,16H,2-6,22H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyZFKQNXYKJYAXGV-INIZCTEOSA-N
MW386.43 g/mol
LogP4.05
Rot. Bonds10

About (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 149492749) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
PubChem CID149492749
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESCOc1ccc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c(F)c1
InChIInChI=1S/C20H23FN4O3/c1-27-13-7-8-14(15(21)11-13)17-12-24-19(25-17)16(22)5-3-2-4-6-18(26)20-23-9-10-28-20/h7-12,16H,2-6,22H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyZFKQNXYKJYAXGV-INIZCTEOSA-N
XLogP4.05
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 149492749) is (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is COc1ccc(-c2cnc([C@@H](N)CCCCCC(=O)c3ncco3)[nH]2)c(F)c1.
What is the InChIKey of (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is ZFKQNXYKJYAXGV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-27-13-7-8-14(15(21)11-13)17-12-24-19(25-17)16(22)5-3-2-4-6-18(26)20-23-9-10-28-20/h7-12,16H,2-6,22H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
(7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 386.43 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[5-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 149492749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).