1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one

C26H29FN4O2 — CID 22124642

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one
SMILESO=c1c(F)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)cc2n1C1CC2CCC1C2
InChIInChI=1S/C26H29FN4O2/c27-22-13-18-15-28-25(14-24(18)31(26(22)33)23-12-16-1-2-17(23)11-16)29-19-3-5-20(6-4-19)30-9-7-21(32)8-10-30/h3-6,13-17,21,23,32H,1-2,7-12H2,(H,28,29)
InChIKeyJRBYUKXDUGHSEY-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.60
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one (PubChem CID 22124642) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one
PubChem CID22124642
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one
SMILESO=c1c(F)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)cc2n1C1CC2CCC1C2
InChIInChI=1S/C26H29FN4O2/c27-22-13-18-15-28-25(14-24(18)31(26(22)33)23-12-16-1-2-17(23)11-16)29-19-3-5-20(6-4-19)30-9-7-21(32)8-10-30/h3-6,13-17,21,23,32H,1-2,7-12H2,(H,28,29)
InChIKeyJRBYUKXDUGHSEY-UHFFFAOYSA-N
XLogP4.60
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one (CID 22124642) is 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one is O=c1c(F)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)cc2n1C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one?
The InChIKey is JRBYUKXDUGHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c27-22-13-18-15-28-25(14-24(18)31(26(22)33)23-12-16-1-2-17(23)11-16)29-19-3-5-20(6-4-19)30-9-7-21(32)8-10-30/h3-6,13-17,21,23,32H,1-2,7-12H2,(H,28,29).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one has a molecular weight of 448.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 22124642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).