7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one

C29H27Cl3FN3O — CID 23532667

IUPAC7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
SMILESCC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
InChIKeyTZWVWEKHMVIEJH-UHFFFAOYSA-N
MW558.91 g/mol
LogP8.13
Rot. Bonds3

About 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one

7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one (PubChem CID 23532667) has the molecular formula C29H27Cl3FN3O and a molecular weight of 558.91 g/mol. Its IUPAC name is 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
PubChem CID23532667
Molecular FormulaC29H27Cl3FN3O
Molecular Weight558.91 g/mol
Exact Mass557.12
IUPAC Name7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
SMILESCC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
InChIKeyTZWVWEKHMVIEJH-UHFFFAOYSA-N
XLogP8.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The IUPAC name of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one (CID 23532667) is 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The canonical SMILES for 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one is CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3Cl)n2)CC1.
What is the InChIKey of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The InChIKey is TZWVWEKHMVIEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one has a molecular weight of 558.91 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 23532667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).