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5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one

C24H21F2N3O2 — CID 142225572

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
SMILESCCOc1nc(C)cc2c1c(=O)cc(NC1=CC(F)=CCC=C1)n2-c1cccc(F)c1
InChIInChI=1S/C24H21F2N3O2/c1-3-31-24-23-20(11-15(2)27-24)29(19-10-6-8-17(26)13-19)22(14-21(23)30)28-18-9-5-4-7-16(25)12-18/h5-14,28H,3-4H2,1-2H3
InChIKeyOQXDTLYLWSXUGY-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.34
Rot. Bonds5

About 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one

5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one (PubChem CID 142225572) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
PubChem CID142225572
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
SMILESCCOc1nc(C)cc2c1c(=O)cc(NC1=CC(F)=CCC=C1)n2-c1cccc(F)c1
InChIInChI=1S/C24H21F2N3O2/c1-3-31-24-23-20(11-15(2)27-24)29(19-10-6-8-17(26)13-19)22(14-21(23)30)28-18-9-5-4-7-16(25)12-18/h5-14,28H,3-4H2,1-2H3
InChIKeyOQXDTLYLWSXUGY-UHFFFAOYSA-N
XLogP5.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one (CID 142225572) is 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one is CCOc1nc(C)cc2c1c(=O)cc(NC1=CC(F)=CCC=C1)n2-c1cccc(F)c1.
What is the InChIKey of 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
The InChIKey is OQXDTLYLWSXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-3-31-24-23-20(11-15(2)27-24)29(19-10-6-8-17(26)13-19)22(14-21(23)30)28-18-9-5-4-7-16(25)12-18/h5-14,28H,3-4H2,1-2H3.
What are the key properties of 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one has a molecular weight of 421.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142225572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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