N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide

C27H26FN5O2 — CID 42690905

IUPACN-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
SMILESCOc1ccc(N2CCN(c3nnc(C(=O)NCc4cccc(F)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C27H26FN5O2/c1-35-22-11-9-21(10-12-22)32-13-15-33(16-14-32)26-24-8-3-2-7-23(24)25(30-31-26)27(34)29-18-19-5-4-6-20(28)17-19/h2-12,17H,13-16,18H2,1H3,(H,29,34)
InChIKeyDCRIODHTUXKRFR-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.03
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide

N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide (PubChem CID 42690905) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
PubChem CID42690905
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC NameN-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
SMILESCOc1ccc(N2CCN(c3nnc(C(=O)NCc4cccc(F)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C27H26FN5O2/c1-35-22-11-9-21(10-12-22)32-13-15-33(16-14-32)26-24-8-3-2-7-23(24)25(30-31-26)27(34)29-18-19-5-4-6-20(28)17-19/h2-12,17H,13-16,18H2,1H3,(H,29,34)
InChIKeyDCRIODHTUXKRFR-UHFFFAOYSA-N
XLogP4.03
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690891
N-[(2-fluorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42691065
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide
CID 42878384
N-[(3-fluorophenyl)methyl]-4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 46084660
N-[(3-fluorophenyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840393
4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-morpholin-4-ylphthalazine-1-carboxamide
CID 42691125
4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide
CID 93009657
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)phthalazine-1-carboxamide
CID 42690680
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690841

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide (CID 42690905) is N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide is COc1ccc(N2CCN(c3nnc(C(=O)NCc4cccc(F)c4)c4ccccc34)CC2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide?
The InChIKey is DCRIODHTUXKRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-35-22-11-9-21(10-12-22)32-13-15-33(16-14-32)26-24-8-3-2-7-23(24)25(30-31-26)27(34)29-18-19-5-4-6-20(28)17-19/h2-12,17H,13-16,18H2,1H3,(H,29,34).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide?
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide is sourced from PubChem (CID 42690905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).