4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine

C29H31FN6O — CID 164609203

IUPAC4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
SMILESFc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H31FN6O/c30-23-5-3-4-22(20-23)21-34-12-14-36(15-13-34)29-27-7-2-1-6-26(27)28(32-33-29)31-24-8-10-25(11-9-24)35-16-18-37-19-17-35/h1-11,20H,12-19,21H2,(H,31,32)
InChIKeySTAQGPDWPUOLQQ-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.67
Rot. Bonds6

About 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine

4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine (PubChem CID 164609203) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
PubChem CID164609203
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
SMILESFc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H31FN6O/c30-23-5-3-4-22(20-23)21-34-12-14-36(15-13-34)29-27-7-2-1-6-26(27)28(32-33-29)31-24-8-10-25(11-9-24)35-16-18-37-19-17-35/h1-11,20H,12-19,21H2,(H,31,32)
InChIKeySTAQGPDWPUOLQQ-UHFFFAOYSA-N
XLogP4.67
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The IUPAC name of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine (CID 164609203) is 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine is Fc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The InChIKey is STAQGPDWPUOLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c30-23-5-3-4-22(20-23)21-34-12-14-36(15-13-34)29-27-7-2-1-6-26(27)28(32-33-29)31-24-8-10-25(11-9-24)35-16-18-37-19-17-35/h1-11,20H,12-19,21H2,(H,31,32).
What are the key properties of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine has a molecular weight of 498.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine is sourced from PubChem (CID 164609203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).