1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one

C15H13BrClFN2O — CID 91378609

IUPAC1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one
SMILESO=C1CN=C(Br)C2CCN(Cc3ccc(F)c(Cl)c3)C=C12
InChIInChI=1S/C15H13BrClFN2O/c16-15-10-3-4-20(8-11(10)14(21)6-19-15)7-9-1-2-13(18)12(17)5-9/h1-2,5,8,10H,3-4,6-7H2
InChIKeyLEJSPEXVBXLPNM-UHFFFAOYSA-N
MW371.64 g/mol
LogP3.56
Rot. Bonds2

About 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one

1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one (PubChem CID 91378609) has the molecular formula C15H13BrClFN2O and a molecular weight of 371.64 g/mol. Its IUPAC name is 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one.

Molecular Properties

Compound Name1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one
PubChem CID91378609
Molecular FormulaC15H13BrClFN2O
Molecular Weight371.64 g/mol
Exact Mass369.99
IUPAC Name1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one
SMILESO=C1CN=C(Br)C2CCN(Cc3ccc(F)c(Cl)c3)C=C12
InChIInChI=1S/C15H13BrClFN2O/c16-15-10-3-4-20(8-11(10)14(21)6-19-15)7-9-1-2-13(18)12(17)5-9/h1-2,5,8,10H,3-4,6-7H2
InChIKeyLEJSPEXVBXLPNM-UHFFFAOYSA-N
XLogP3.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one?
The IUPAC name of 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one (CID 91378609) is 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one.
What is the SMILES notation for 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one?
The canonical SMILES for 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one is O=C1CN=C(Br)C2CCN(Cc3ccc(F)c(Cl)c3)C=C12.
What is the InChIKey of 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one?
The InChIKey is LEJSPEXVBXLPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFN2O/c16-15-10-3-4-20(8-11(10)14(21)6-19-15)7-9-1-2-13(18)12(17)5-9/h1-2,5,8,10H,3-4,6-7H2.
What are the key properties of 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one?
1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one has a molecular weight of 371.64 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-[(3-chloro-4-fluorophenyl)methyl]-3,7,8,8a-tetrahydro-2,6-naphthyridin-4-one is sourced from PubChem (CID 91378609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).