1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one

C20H14BrF2N3O2 — CID 168873950

IUPAC1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one
SMILESCCOc1ccc2c(ncc3ccc(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1
InChIInChI=1S/C20H14BrF2N3O2/c1-2-28-17-5-4-13-19-11(9-24-20(13)25-17)3-6-18(27)26(19)10-14-15(22)7-12(21)8-16(14)23/h3-9H,2,10H2,1H3
InChIKeyBSKITLSZXOKBMF-UHFFFAOYSA-N
MW446.25 g/mol
LogP4.43
Rot. Bonds4

About 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one

1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one (PubChem CID 168873950) has the molecular formula C20H14BrF2N3O2 and a molecular weight of 446.25 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one
PubChem CID168873950
Molecular FormulaC20H14BrF2N3O2
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one
SMILESCCOc1ccc2c(ncc3ccc(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1
InChIInChI=1S/C20H14BrF2N3O2/c1-2-28-17-5-4-13-19-11(9-24-20(13)25-17)3-6-18(27)26(19)10-14-15(22)7-12(21)8-16(14)23/h3-9H,2,10H2,1H3
InChIKeyBSKITLSZXOKBMF-UHFFFAOYSA-N
XLogP4.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one?
The IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one (CID 168873950) is 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one.
What is the SMILES notation for 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one?
The canonical SMILES for 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one is CCOc1ccc2c(ncc3ccc(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1.
What is the InChIKey of 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one?
The InChIKey is BSKITLSZXOKBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3O2/c1-2-28-17-5-4-13-19-11(9-24-20(13)25-17)3-6-18(27)26(19)10-14-15(22)7-12(21)8-16(14)23/h3-9H,2,10H2,1H3.
What are the key properties of 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one?
1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one has a molecular weight of 446.25 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-difluorophenyl)methyl]-8-ethoxypyrido[3,2-c][1,8]naphthyridin-2-one is sourced from PubChem (CID 168873950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).