5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one

C26H22Cl3N3O2 — CID 23532810

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one
SMILESO=c1ccc2c(-c3ccccc3Cl)nc(NCC3CCCOC3)cc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl3N3O2/c27-19-7-2-1-6-17(19)25-18-10-11-24(33)32(26-20(28)8-3-9-21(26)29)22(18)13-23(31-25)30-14-16-5-4-12-34-15-16/h1-3,6-11,13,16H,4-5,12,14-15H2,(H,30,31)
InChIKeyPWKBCRSSFQHKPQ-UHFFFAOYSA-N
MW514.84 g/mol
LogP6.85
Rot. Bonds5

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one (PubChem CID 23532810) has the molecular formula C26H22Cl3N3O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one
PubChem CID23532810
Molecular FormulaC26H22Cl3N3O2
Molecular Weight514.84 g/mol
Exact Mass513.08
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one
SMILESO=c1ccc2c(-c3ccccc3Cl)nc(NCC3CCCOC3)cc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl3N3O2/c27-19-7-2-1-6-17(19)25-18-10-11-24(33)32(26-20(28)8-3-9-21(26)29)22(18)13-23(31-25)30-14-16-5-4-12-34-15-16/h1-3,6-11,13,16H,4-5,12,14-15H2,(H,30,31)
InChIKeyPWKBCRSSFQHKPQ-UHFFFAOYSA-N
XLogP6.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one (CID 23532810) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one is O=c1ccc2c(-c3ccccc3Cl)nc(NCC3CCCOC3)cc2n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one?
The InChIKey is PWKBCRSSFQHKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O2/c27-19-7-2-1-6-17(19)25-18-10-11-24(33)32(26-20(28)8-3-9-21(26)29)22(18)13-23(31-25)30-14-16-5-4-12-34-15-16/h1-3,6-11,13,16H,4-5,12,14-15H2,(H,30,31).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one has a molecular weight of 514.84 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(oxan-3-ylmethylamino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 23532810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).