1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

C23H26ClFN4O3 — CID 158037256

IUPAC1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1CC[C@H](CCc2cnc(CO)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C23H26ClFN4O3/c24-18-9-15(11-26-20(18)14-30)1-2-16-5-6-28(13-22(16)31)7-8-29-21-10-17(25)12-27-19(21)3-4-23(29)32/h3-4,9-12,16,22,30-31H,1-2,5-8,13-14H2/t16-,22+/m0/s1
InChIKeyFHXDVGRSAZYJCE-KSFYIVLOSA-N
MW460.94 g/mol
LogP2.39
Rot. Bonds7

About 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (PubChem CID 158037256) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
PubChem CID158037256
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1CC[C@H](CCc2cnc(CO)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C23H26ClFN4O3/c24-18-9-15(11-26-20(18)14-30)1-2-16-5-6-28(13-22(16)31)7-8-29-21-10-17(25)12-27-19(21)3-4-23(29)32/h3-4,9-12,16,22,30-31H,1-2,5-8,13-14H2/t16-,22+/m0/s1
InChIKeyFHXDVGRSAZYJCE-KSFYIVLOSA-N
XLogP2.39
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (CID 158037256) is 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is O=c1ccc2ncc(F)cc2n1CCN1CC[C@H](CCc2cnc(CO)c(Cl)c2)[C@H](O)C1.
What is the InChIKey of 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The InChIKey is FHXDVGRSAZYJCE-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c24-18-9-15(11-26-20(18)14-30)1-2-16-5-6-28(13-22(16)31)7-8-29-21-10-17(25)12-27-19(21)3-4-23(29)32/h3-4,9-12,16,22,30-31H,1-2,5-8,13-14H2/t16-,22+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one has a molecular weight of 460.94 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-4-[2-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is sourced from PubChem (CID 158037256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).