3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one

C28H24F2N4O2 — CID 19902251

IUPAC3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one
SMILESCC(c1cc2cccnc2n(-c2ccccc2F)c1=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C28H24F2N4O2/c1-17(33-13-10-18(11-14-33)26-21-9-8-20(29)16-25(21)36-32-26)22-15-19-5-4-12-31-27(19)34(28(22)35)24-7-3-2-6-23(24)30/h2-9,12,15-18H,10-11,13-14H2,1H3
InChIKeyQDFVGZKDWGHFFT-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.75
Rot. Bonds4

About 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one

3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one (PubChem CID 19902251) has the molecular formula C28H24F2N4O2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one
PubChem CID19902251
Molecular FormulaC28H24F2N4O2
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one
SMILESCC(c1cc2cccnc2n(-c2ccccc2F)c1=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C28H24F2N4O2/c1-17(33-13-10-18(11-14-33)26-21-9-8-20(29)16-25(21)36-32-26)22-15-19-5-4-12-31-27(19)34(28(22)35)24-7-3-2-6-23(24)30/h2-9,12,15-18H,10-11,13-14H2,1H3
InChIKeyQDFVGZKDWGHFFT-UHFFFAOYSA-N
XLogP5.75
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one?
The IUPAC name of 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one (CID 19902251) is 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one is CC(c1cc2cccnc2n(-c2ccccc2F)c1=O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one?
The InChIKey is QDFVGZKDWGHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O2/c1-17(33-13-10-18(11-14-33)26-21-9-8-20(29)16-25(21)36-32-26)22-15-19-5-4-12-31-27(19)34(28(22)35)24-7-3-2-6-23(24)30/h2-9,12,15-18H,10-11,13-14H2,1H3.
What are the key properties of 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one?
3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one has a molecular weight of 486.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 19902251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).