2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C23H22F3N3O — CID 142225345

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESC=C/C=C(\C=C/C)n1c(NC2=CCCC=C2)cc(=O)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C23H22F3N3O/c1-4-9-17(10-5-2)29-20(28-16-11-7-6-8-12-16)14-19(30)21-18(23(24,25)26)13-15(3)27-22(21)29/h4-5,7,9-14,28H,1,6,8H2,2-3H3/b10-5-,17-9+
InChIKeyVBPYCGDSNHCINP-TWTFLKADSA-N
MW413.44 g/mol
LogP5.97
Rot. Bonds5

About 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 142225345) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID142225345
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESC=C/C=C(\C=C/C)n1c(NC2=CCCC=C2)cc(=O)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C23H22F3N3O/c1-4-9-17(10-5-2)29-20(28-16-11-7-6-8-12-16)14-19(30)21-18(23(24,25)26)13-15(3)27-22(21)29/h4-5,7,9-14,28H,1,6,8H2,2-3H3/b10-5-,17-9+
InChIKeyVBPYCGDSNHCINP-TWTFLKADSA-N
XLogP5.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one with MolForge

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Related Compounds

7-Dimethylamino-2-phenyl-[1,8]naphthyridin-4-ol
CID 10378184
3-Acyl-2,6-diaminopyridine deriv. 2m
CID 5330827
2-(4-Ethyl-phenylamino)-4,6-dimethyl-nicotinamide
CID 712047
5,7-dimethylpyrido[2,3-d]pyrimidin-4(3H)-one
CID 135408240
2,6-Bis(tert-butylamino)-4-methylpyridin-3-yl methyl ketone
CID 94005
2-Amino-4,6-dimethylpyridine-3-carboxamide
CID 252216
1,8-Naphthyridin-4-ol, 7-methyl-2-propyl-
CID 13155595
3-Acyl-2,6-diaminopyridine deriv. 2n
CID 5330828
N-[4-(4-Hydroxy-7-methyl-[1,8]naphthyridin-2-yl)-phenyl]-acetamide
CID 10085767
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 16086899
2-(4-Fluoro-phenylamino)-4,6-dimethyl-nicotinamide
CID 686880
2-Butylamino-6-phenyl-4-trifluoromethyl-nicotinamide
CID 1904911

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 142225345) is 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is C=C/C=C(\C=C/C)n1c(NC2=CCCC=C2)cc(=O)c2c(C(F)(F)F)cc(C)nc21.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is VBPYCGDSNHCINP-TWTFLKADSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-4-9-17(10-5-2)29-20(28-16-11-7-6-8-12-16)14-19(30)21-18(23(24,25)26)13-15(3)27-22(21)29/h4-5,7,9-14,28H,1,6,8H2,2-3H3/b10-5-,17-9+.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 413.44 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 142225345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).