4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one

C30H19F3N4O2 — CID 135398453

IUPAC4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
SMILESCOc1ccc(-c2nn(-c3nc4ncccc4cc3-c3ccccc3C(F)(F)F)c(=O)c3ccccc23)cc1
InChIInChI=1S/C30H19F3N4O2/c1-39-20-14-12-18(13-15-20)26-22-9-2-3-10-23(22)29(38)37(36-26)28-24(17-19-7-6-16-34-27(19)35-28)21-8-4-5-11-25(21)30(31,32)33/h2-17H,1H3
InChIKeyYJFLDOPDCHFOOS-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.69
Rot. Bonds4

About 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one

4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one (PubChem CID 135398453) has the molecular formula C30H19F3N4O2 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
PubChem CID135398453
Molecular FormulaC30H19F3N4O2
Molecular Weight524.50 g/mol
Exact Mass524.15
IUPAC Name4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
SMILESCOc1ccc(-c2nn(-c3nc4ncccc4cc3-c3ccccc3C(F)(F)F)c(=O)c3ccccc23)cc1
InChIInChI=1S/C30H19F3N4O2/c1-39-20-14-12-18(13-15-20)26-22-9-2-3-10-23(22)29(38)37(36-26)28-24(17-19-7-6-16-34-27(19)35-28)21-8-4-5-11-25(21)30(31,32)33/h2-17H,1H3
InChIKeyYJFLDOPDCHFOOS-UHFFFAOYSA-N
XLogP6.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Vuf8504
CID 10247610
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 18393036
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 45259275
Dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride
CID 45259270
2-[4-[2-(Hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 45259276
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyrimidin-5-ylphthalazin-1-one;hydrochloride
CID 45260740
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one;hydrochloride
CID 45260753
[3-(Acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride
CID 45263853
2-[4-(1,8-Naphthyridin-2-yl)butyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 71454871
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71456643
[4-(7-Methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466587
Methyl 1-(N-((2'',3''-difluoro-4''-methoxy-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718889

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one (CID 135398453) is 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one is COc1ccc(-c2nn(-c3nc4ncccc4cc3-c3ccccc3C(F)(F)F)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
The InChIKey is YJFLDOPDCHFOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N4O2/c1-39-20-14-12-18(13-15-20)26-22-9-2-3-10-23(22)29(38)37(36-26)28-24(17-19-7-6-16-34-27(19)35-28)21-8-4-5-11-25(21)30(31,32)33/h2-17H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one has a molecular weight of 524.50 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one is sourced from PubChem (CID 135398453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).