2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one

C23H20F3N3O2 — CID 142224942

IUPAC2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one
SMILESCc1cc(OCC(F)(F)F)c2c(=O)cc(NC3=CC=CCC3)n(-c3ccccc3)c2n1
InChIInChI=1S/C23H20F3N3O2/c1-15-12-19(31-14-23(24,25)26)21-18(30)13-20(28-16-8-4-2-5-9-16)29(22(21)27-15)17-10-6-3-7-11-17/h2-4,6-8,10-13,28H,5,9,14H2,1H3
InChIKeyPCMPILPGJMOPHG-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.28
Rot. Bonds5

About 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one

2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one (PubChem CID 142224942) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one
PubChem CID142224942
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one
SMILESCc1cc(OCC(F)(F)F)c2c(=O)cc(NC3=CC=CCC3)n(-c3ccccc3)c2n1
InChIInChI=1S/C23H20F3N3O2/c1-15-12-19(31-14-23(24,25)26)21-18(30)13-20(28-16-8-4-2-5-9-16)29(22(21)27-15)17-10-6-3-7-11-17/h2-4,6-8,10-13,28H,5,9,14H2,1H3
InChIKeyPCMPILPGJMOPHG-UHFFFAOYSA-N
XLogP5.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 3f
CID 5330845
2-(3-methoxyphenyl)-7-methyl-1,8-naphthyridin-4(1H)-one
CID 5468698
2-(3-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468699
2-ethoxy-N-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]benzamide
CID 2729351
2-(2-Methoxy-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one
CID 5468700
2-(2-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468701
2-(4-Methoxy-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one
CID 5468702
2-(4-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468703
N-(4-ethoxyphenyl)-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 4075939
2-[(3-methoxyphenyl)methyl]-7-methyl-1H-1,8-naphthyridin-4-one
CID 397847
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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one (CID 142224942) is 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one is Cc1cc(OCC(F)(F)F)c2c(=O)cc(NC3=CC=CCC3)n(-c3ccccc3)c2n1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one?
The InChIKey is PCMPILPGJMOPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-15-12-19(31-14-23(24,25)26)21-18(30)13-20(28-16-8-4-2-5-9-16)29(22(21)27-15)17-10-6-3-7-11-17/h2-4,6-8,10-13,28H,5,9,14H2,1H3.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one?
2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one has a molecular weight of 427.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylamino)-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one is sourced from PubChem (CID 142224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).