2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one

C24H21F2N3O2 — CID 142225691

IUPAC2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
SMILESCc1cc2c(c(OCC(F)F)n1)c(=O)cc(NC1=CC=CCC=C1)n2-c1ccccc1
InChIInChI=1S/C24H21F2N3O2/c1-16-13-19-23(24(27-16)31-15-21(25)26)20(30)14-22(28-17-9-5-2-3-6-10-17)29(19)18-11-7-4-8-12-18/h2,4-14,21,28H,3,15H2,1H3
InChIKeyUWAFKRIDLOPLRM-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.15
Rot. Bonds6

About 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one

2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one (PubChem CID 142225691) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
PubChem CID142225691
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
SMILESCc1cc2c(c(OCC(F)F)n1)c(=O)cc(NC1=CC=CCC=C1)n2-c1ccccc1
InChIInChI=1S/C24H21F2N3O2/c1-16-13-19-23(24(27-16)31-15-21(25)26)20(30)14-22(28-17-9-5-2-3-6-10-17)29(19)18-11-7-4-8-12-18/h2,4-14,21,28H,3,15H2,1H3
InChIKeyUWAFKRIDLOPLRM-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dimethyl-2-(trifluoromethyl)-4H-pyrano[2,3-b]pyridin-4-one
CID 1299441
1-[4-(3-Methoxyanilino)-2,6-dimethyl-3-pyridinyl]ethanone
CID 10400941
2-(difluoromethyl)-5,7-dimethyl-4H-pyrano[2,3-b]pyridin-4-one
CID 1506274
2-(3-Fluoroanilino)-1-(3-fluorophenyl)-7-methyl-5-propan-2-yloxy-1,6-naphthyridin-4-one
CID 10112903
2-Anilino-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-4(1h)-one
CID 10113164
2-Anilino-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one
CID 10159436
5-Ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
CID 10179554
2-Anilino-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
CID 10201429
2-(4-Fluoroanilino)-1-(4-fluorophenyl)-7-methyl-5-propan-2-yloxy-1,6-naphthyridin-4-one
CID 10223955
2-Anilino-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 10294808
2-Anilino-1-phenyl-7-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-4-one
CID 20790472
2-Anilino-7-(2,2-difluoroethoxy)-1-phenyl-1,6-naphthyridin-4-one
CID 20790629

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one?
The IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one (CID 142225691) is 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one is Cc1cc2c(c(OCC(F)F)n1)c(=O)cc(NC1=CC=CCC=C1)n2-c1ccccc1.
What is the InChIKey of 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one?
The InChIKey is UWAFKRIDLOPLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-16-13-19-23(24(27-16)31-15-21(25)26)20(30)14-22(28-17-9-5-2-3-6-10-17)29(19)18-11-7-4-8-12-18/h2,4-14,21,28H,3,15H2,1H3.
What are the key properties of 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one?
2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one has a molecular weight of 421.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142225691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).