(7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one

C27H31FN4O2 — CID 153399804

IUPAC(7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one
SMILESO=C1CCCC[C@@](CCCCCC(=C2CC2)c2ccon2)(c2ncc(-c3ccccc3F)[nH]2)N1
InChIInChI=1S/C27H31FN4O2/c28-22-10-4-3-9-21(22)24-18-29-26(30-24)27(16-7-5-11-25(33)31-27)15-6-1-2-8-20(19-12-13-19)23-14-17-34-32-23/h3-4,9-10,14,17-18H,1-2,5-8,11-13,15-16H2,(H,29,30)(H,31,33)/t27-/m0/s1
InChIKeyFJLPDGURYTWVQP-MHZLTWQESA-N
MW462.57 g/mol
LogP6.29
Rot. Bonds9

About (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one

(7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one (PubChem CID 153399804) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one.

Molecular Properties

Compound Name(7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one
PubChem CID153399804
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name(7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one
SMILESO=C1CCCC[C@@](CCCCCC(=C2CC2)c2ccon2)(c2ncc(-c3ccccc3F)[nH]2)N1
InChIInChI=1S/C27H31FN4O2/c28-22-10-4-3-9-21(22)24-18-29-26(30-24)27(16-7-5-11-25(33)31-27)15-6-1-2-8-20(19-12-13-19)23-14-17-34-32-23/h3-4,9-10,14,17-18H,1-2,5-8,11-13,15-16H2,(H,29,30)(H,31,33)/t27-/m0/s1
InChIKeyFJLPDGURYTWVQP-MHZLTWQESA-N
XLogP6.29
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one?
The IUPAC name of (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one (CID 153399804) is (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one.
What is the SMILES notation for (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one?
The canonical SMILES for (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one is O=C1CCCC[C@@](CCCCCC(=C2CC2)c2ccon2)(c2ncc(-c3ccccc3F)[nH]2)N1.
What is the InChIKey of (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one?
The InChIKey is FJLPDGURYTWVQP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31FN4O2/c28-22-10-4-3-9-21(22)24-18-29-26(30-24)27(16-7-5-11-25(33)31-27)15-6-1-2-8-20(19-12-13-19)23-14-17-34-32-23/h3-4,9-10,14,17-18H,1-2,5-8,11-13,15-16H2,(H,29,30)(H,31,33)/t27-/m0/s1.
What are the key properties of (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one?
(7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one has a molecular weight of 462.57 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[6-cyclopropylidene-6-(1,2-oxazol-3-yl)hexyl]-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]azepan-2-one is sourced from PubChem (CID 153399804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).