3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one

C24H18ClF3N4O2 — CID 155347783

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
SMILESC/N=C/c1cc(-c2cc3ccc(OCC(F)(F)F)nc3n(-c3ccc(Cl)cc3)c2=O)ccc1N
InChIInChI=1S/C24H18ClF3N4O2/c1-30-12-16-10-14(2-8-20(16)29)19-11-15-3-9-21(34-13-24(26,27)28)31-22(15)32(23(19)33)18-6-4-17(25)5-7-18/h2-12H,13,29H2,1H3/b30-12+
InChIKeyXPAZPHKCVVHMCL-PNQUVVCRSA-N
MW486.88 g/mol
LogP5.28
Rot. Bonds5

About 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one (PubChem CID 155347783) has the molecular formula C24H18ClF3N4O2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
PubChem CID155347783
Molecular FormulaC24H18ClF3N4O2
Molecular Weight486.88 g/mol
Exact Mass486.11
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
SMILESC/N=C/c1cc(-c2cc3ccc(OCC(F)(F)F)nc3n(-c3ccc(Cl)cc3)c2=O)ccc1N
InChIInChI=1S/C24H18ClF3N4O2/c1-30-12-16-10-14(2-8-20(16)29)19-11-15-3-9-21(34-13-24(26,27)28)31-22(15)32(23(19)33)18-6-4-17(25)5-7-18/h2-12H,13,29H2,1H3/b30-12+
InChIKeyXPAZPHKCVVHMCL-PNQUVVCRSA-N
XLogP5.28
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane
CID 155732497
1-(4-chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
CID 155347920
7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one
CID 155732321
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347795
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one
CID 166988263
7-ethoxy-3-(2-methylindazol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,8-naphthyridin-2-one
CID 155343700
7-ethoxy-3-(2-methylindazol-5-yl)-1-(4-methylphenyl)-1,8-naphthyridin-2-one
CID 164841224
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347702
6-[4-amino-3-(methyliminomethyl)phenyl]-8-[3-(2-phenylethoxy)phenyl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
CID 167272538
7-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,8-naphthyridin-2-one
CID 155343702
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one
CID 155732401

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one (CID 155347783) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one is C/N=C/c1cc(-c2cc3ccc(OCC(F)(F)F)nc3n(-c3ccc(Cl)cc3)c2=O)ccc1N.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one?
The InChIKey is XPAZPHKCVVHMCL-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2/c1-30-12-16-10-14(2-8-20(16)29)19-11-15-3-9-21(34-13-24(26,27)28)31-22(15)32(23(19)33)18-6-4-17(25)5-7-18/h2-12H,13,29H2,1H3/b30-12+.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one has a molecular weight of 486.88 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one is sourced from PubChem (CID 155347783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).