1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one

C38H28F3N3O3 — CID 123792199

IUPAC1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESC=C/C(=N\c1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C)C1CO1
InChIInChI=1S/C38H28F3N3O3/c1-3-32(35-22-47-35)43-34-19-29(14-7-23(34)2)44-36(45)16-13-27-20-42-33-15-12-26(17-31(33)37(27)44)25-10-8-24(9-11-25)21-46-30-6-4-5-28(18-30)38(39,40)41/h3-20,35H,1,21-22H2,2H3/b43-32+
InChIKeySCUFLERVONOMAI-WUGRJRDASA-N
MW631.65 g/mol
LogP8.77
Rot. Bonds8

About 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one

1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 123792199) has the molecular formula C38H28F3N3O3 and a molecular weight of 631.65 g/mol. Its IUPAC name is 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID123792199
Molecular FormulaC38H28F3N3O3
Molecular Weight631.65 g/mol
Exact Mass631.21
IUPAC Name1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESC=C/C(=N\c1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C)C1CO1
InChIInChI=1S/C38H28F3N3O3/c1-3-32(35-22-47-35)43-34-19-29(14-7-23(34)2)44-36(45)16-13-27-20-42-33-15-12-26(17-31(33)37(27)44)25-10-8-24(9-11-25)21-46-30-6-4-5-28(18-30)38(39,40)41/h3-20,35H,1,21-22H2,2H3/b43-32+
InChIKeySCUFLERVONOMAI-WUGRJRDASA-N
XLogP8.77
TPSA69.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane
CID 144611338
N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide
CID 123620900
9-(2-oxo-1,3-dihydroinden-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 164965689
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 51358113
9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525099
N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 118346196
1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
CID 58525011
ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 160722009
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
CID 58524950
9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 155249694
N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 155367877
9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
CID 138486204

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one (CID 123792199) is 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one is C=C/C(=N\c1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C)C1CO1.
What is the InChIKey of 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is SCUFLERVONOMAI-WUGRJRDASA-N. The full InChI is InChI=1S/C38H28F3N3O3/c1-3-32(35-22-47-35)43-34-19-29(14-7-23(34)2)44-36(45)16-13-27-20-42-33-15-12-26(17-31(33)37(27)44)25-10-8-24(9-11-25)21-46-30-6-4-5-28(18-30)38(39,40)41/h3-20,35H,1,21-22H2,2H3/b43-32+.
What are the key properties of 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 631.65 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 123792199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).