1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

C23H24Cl2FN3O2 — CID 58579416

IUPAC1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1CC[C@H](CCc2ccc(Cl)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C23H24Cl2FN3O2/c24-18-4-2-15(11-19(18)25)1-3-16-7-8-28(14-22(16)30)9-10-29-21-12-17(26)13-27-20(21)5-6-23(29)31/h2,4-6,11-13,16,22,30H,1,3,7-10,14H2/t16-,22+/m0/s1
InChIKeyXMKPTQADTQTWOS-KSFYIVLOSA-N
MW464.37 g/mol
LogP4.16
Rot. Bonds6

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

1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (PubChem CID 58579416) has the molecular formula C23H24Cl2FN3O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
PubChem CID58579416
Molecular FormulaC23H24Cl2FN3O2
Molecular Weight464.37 g/mol
Exact Mass463.12
IUPAC Name1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1CC[C@H](CCc2ccc(Cl)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C23H24Cl2FN3O2/c24-18-4-2-15(11-19(18)25)1-3-16-7-8-28(14-22(16)30)9-10-29-21-12-17(26)13-27-20(21)5-6-23(29)31/h2,4-6,11-13,16,22,30H,1,3,7-10,14H2/t16-,22+/m0/s1
InChIKeyXMKPTQADTQTWOS-KSFYIVLOSA-N
XLogP4.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (CID 58579416) is 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is O=c1ccc2ncc(F)cc2n1CCN1CC[C@H](CCc2ccc(Cl)c(Cl)c2)[C@H](O)C1.
What is the InChIKey of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The InChIKey is XMKPTQADTQTWOS-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O2/c24-18-4-2-15(11-19(18)25)1-3-16-7-8-28(14-22(16)30)9-10-29-21-12-17(26)13-27-20(21)5-6-23(29)31/h2,4-6,11-13,16,22,30H,1,3,7-10,14H2/t16-,22+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one has a molecular weight of 464.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is sourced from PubChem (CID 58579416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).