4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one

C27H24F2N4O3 — CID 60526462

IUPAC4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one
SMILESCOc1ccc(C(=O)N2CCN(Cn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C27H24F2N4O3/c1-36-20-9-6-18(7-10-20)26(34)32-14-12-31(13-15-32)17-33-27(35)22-5-3-2-4-21(22)25(30-33)19-8-11-23(28)24(29)16-19/h2-11,16H,12-15,17H2,1H3
InChIKeyZIBKJQFFTROTMM-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.77
Rot. Bonds5

About 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one

4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one (PubChem CID 60526462) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one
PubChem CID60526462
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one
SMILESCOc1ccc(C(=O)N2CCN(Cn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C27H24F2N4O3/c1-36-20-9-6-18(7-10-20)26(34)32-14-12-31(13-15-32)17-33-27(35)22-5-3-2-4-21(22)25(30-33)19-8-11-23(28)24(29)16-19/h2-11,16H,12-15,17H2,1H3
InChIKeyZIBKJQFFTROTMM-UHFFFAOYSA-N
XLogP3.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one (CID 60526462) is 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one is COc1ccc(C(=O)N2CCN(Cn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one?
The InChIKey is ZIBKJQFFTROTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-36-20-9-6-18(7-10-20)26(34)32-14-12-31(13-15-32)17-33-27(35)22-5-3-2-4-21(22)25(30-33)19-8-11-23(28)24(29)16-19/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one?
4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one has a molecular weight of 490.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 60526462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).