3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one

C22H24BrFN4O — CID 151870457

IUPAC3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one
SMILESCc1ccc2c(n1)c(N1CCN(C(C)c3ccc(F)cc3)CC1)c(Br)c(=O)n2C
InChIInChI=1S/C22H24BrFN4O/c1-14-4-9-18-20(25-14)21(19(23)22(29)26(18)3)28-12-10-27(11-13-28)15(2)16-5-7-17(24)8-6-16/h4-9,15H,10-13H2,1-3H3
InChIKeySMOQTQUHFDUWPB-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.03
Rot. Bonds3

About 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one

3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one (PubChem CID 151870457) has the molecular formula C22H24BrFN4O and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one
PubChem CID151870457
Molecular FormulaC22H24BrFN4O
Molecular Weight459.36 g/mol
Exact Mass458.11
IUPAC Name3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one
SMILESCc1ccc2c(n1)c(N1CCN(C(C)c3ccc(F)cc3)CC1)c(Br)c(=O)n2C
InChIInChI=1S/C22H24BrFN4O/c1-14-4-9-18-20(25-14)21(19(23)22(29)26(18)3)28-12-10-27(11-13-28)15(2)16-5-7-17(24)8-6-16/h4-9,15H,10-13H2,1-3H3
InChIKeySMOQTQUHFDUWPB-UHFFFAOYSA-N
XLogP4.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one?
The IUPAC name of 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one (CID 151870457) is 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one?
The canonical SMILES for 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one is Cc1ccc2c(n1)c(N1CCN(C(C)c3ccc(F)cc3)CC1)c(Br)c(=O)n2C.
What is the InChIKey of 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one?
The InChIKey is SMOQTQUHFDUWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O/c1-14-4-9-18-20(25-14)21(19(23)22(29)26(18)3)28-12-10-27(11-13-28)15(2)16-5-7-17(24)8-6-16/h4-9,15H,10-13H2,1-3H3.
What are the key properties of 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one?
3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one has a molecular weight of 459.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,6-dimethyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 151870457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).