2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one

C25H21F4N3O3 — CID 55735393

IUPAC2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one
SMILESCOc1cc(CN(C)Cn2nc(-c3ccc(F)c(F)c3)c3ccccc3c2=O)ccc1OC(F)F
InChIInChI=1S/C25H21F4N3O3/c1-31(13-15-7-10-21(35-25(28)29)22(11-15)34-2)14-32-24(33)18-6-4-3-5-17(18)23(30-32)16-8-9-19(26)20(27)12-16/h3-12,25H,13-14H2,1-2H3
InChIKeyCNLBWASTDPEHBZ-UHFFFAOYSA-N
MW487.45 g/mol
LogP5.04
Rot. Bonds8

About 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one

2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one (PubChem CID 55735393) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one
PubChem CID55735393
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one
SMILESCOc1cc(CN(C)Cn2nc(-c3ccc(F)c(F)c3)c3ccccc3c2=O)ccc1OC(F)F
InChIInChI=1S/C25H21F4N3O3/c1-31(13-15-7-10-21(35-25(28)29)22(11-15)34-2)14-32-24(33)18-6-4-3-5-17(18)23(30-32)16-8-9-19(26)20(27)12-16/h3-12,25H,13-14H2,1-2H3
InChIKeyCNLBWASTDPEHBZ-UHFFFAOYSA-N
XLogP5.04
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3,4-difluorophenyl)propanamide
CID 55482218
1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 27082496
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
4-(3,4-difluorophenyl)-2-[(2R)-2-hydroxy-2-phenylethyl]phthalazin-1-one
CID 94600109
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55612115
(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 2508986
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 55413062

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one?
The IUPAC name of 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one (CID 55735393) is 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one.
What is the SMILES notation for 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one?
The canonical SMILES for 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one is COc1cc(CN(C)Cn2nc(-c3ccc(F)c(F)c3)c3ccccc3c2=O)ccc1OC(F)F.
What is the InChIKey of 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one?
The InChIKey is CNLBWASTDPEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-31(13-15-7-10-21(35-25(28)29)22(11-15)34-2)14-32-24(33)18-6-4-3-5-17(18)23(30-32)16-8-9-19(26)20(27)12-16/h3-12,25H,13-14H2,1-2H3.
What are the key properties of 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one?
2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one has a molecular weight of 487.45 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one is sourced from PubChem (CID 55735393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).