6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one

C26H17ClF3N3O — CID 137438442

IUPAC6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one
SMILESCC(c1c(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C26H17ClF3N3O/c1-14(26(28,29)30)21-18-9-10-20(34)32-25(18)33-24(15-6-3-2-4-7-15)22(21)17-12-16-8-5-11-31-23(16)19(27)13-17/h2-14H,1H3,(H,32,33,34)
InChIKeyNJLDGQNQIYDFTE-UHFFFAOYSA-N
MW479.89 g/mol
LogP7.12
Rot. Bonds3

About 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one

6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one (PubChem CID 137438442) has the molecular formula C26H17ClF3N3O and a molecular weight of 479.89 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one
PubChem CID137438442
Molecular FormulaC26H17ClF3N3O
Molecular Weight479.89 g/mol
Exact Mass479.10
IUPAC Name6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one
SMILESCC(c1c(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C26H17ClF3N3O/c1-14(26(28,29)30)21-18-9-10-20(34)32-25(18)33-24(15-6-3-2-4-7-15)22(21)17-12-16-8-5-11-31-23(16)19(27)13-17/h2-14H,1H3,(H,32,33,34)
InChIKeyNJLDGQNQIYDFTE-UHFFFAOYSA-N
XLogP7.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one (CID 137438442) is 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one is CC(c1c(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12)C(F)(F)F.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
The InChIKey is NJLDGQNQIYDFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O/c1-14(26(28,29)30)21-18-9-10-20(34)32-25(18)33-24(15-6-3-2-4-7-15)22(21)17-12-16-8-5-11-31-23(16)19(27)13-17/h2-14H,1H3,(H,32,33,34).
What are the key properties of 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one has a molecular weight of 479.89 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).