2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one

C20H30FN3O4 — CID 154773324

IUPAC2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one
SMILESCCC(F)C(=O)N1CCCC(C2CCN(C(=O)c3cc(OC)no3)CC2)CC1
InChIInChI=1S/C20H30FN3O4/c1-3-16(21)19(25)23-9-4-5-14(6-10-23)15-7-11-24(12-8-15)20(26)17-13-18(27-2)22-28-17/h13-16H,3-12H2,1-2H3
InChIKeyRQCPHLYFILFYGW-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.91
Rot. Bonds5

About 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one

2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one (PubChem CID 154773324) has the molecular formula C20H30FN3O4 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one
PubChem CID154773324
Molecular FormulaC20H30FN3O4
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Name2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one
SMILESCCC(F)C(=O)N1CCCC(C2CCN(C(=O)c3cc(OC)no3)CC2)CC1
InChIInChI=1S/C20H30FN3O4/c1-3-16(21)19(25)23-9-4-5-14(6-10-23)15-7-11-24(12-8-15)20(26)17-13-18(27-2)22-28-17/h13-16H,3-12H2,1-2H3
InChIKeyRQCPHLYFILFYGW-UHFFFAOYSA-N
XLogP2.91
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one?
The IUPAC name of 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one (CID 154773324) is 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one?
The canonical SMILES for 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one is CCC(F)C(=O)N1CCCC(C2CCN(C(=O)c3cc(OC)no3)CC2)CC1.
What is the InChIKey of 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one?
The InChIKey is RQCPHLYFILFYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4/c1-3-16(21)19(25)23-9-4-5-14(6-10-23)15-7-11-24(12-8-15)20(26)17-13-18(27-2)22-28-17/h13-16H,3-12H2,1-2H3.
What are the key properties of 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one?
2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one has a molecular weight of 395.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidin-4-yl]azepan-1-yl]butan-1-one is sourced from PubChem (CID 154773324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).