[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone

C20H21FN4O — CID 172753579

IUPAC[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone
SMILESO=C(c1cc(CC2=NNCc3ccccc32)ccc1F)C1CNCCN1
InChIInChI=1S/C20H21FN4O/c21-17-6-5-13(9-16(17)20(26)19-12-22-7-8-23-19)10-18-15-4-2-1-3-14(15)11-24-25-18/h1-6,9,19,22-24H,7-8,10-12H2
InChIKeyKSEFSSHJNXBJBN-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.62
Rot. Bonds4

About [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone

[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone (PubChem CID 172753579) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone
PubChem CID172753579
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone
SMILESO=C(c1cc(CC2=NNCc3ccccc32)ccc1F)C1CNCCN1
InChIInChI=1S/C20H21FN4O/c21-17-6-5-13(9-16(17)20(26)19-12-22-7-8-23-19)10-18-15-4-2-1-3-14(15)11-24-25-18/h1-6,9,19,22-24H,7-8,10-12H2
InChIKeyKSEFSSHJNXBJBN-UHFFFAOYSA-N
XLogP1.62
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone?
The IUPAC name of [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone (CID 172753579) is [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone.
What is the SMILES notation for [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone?
The canonical SMILES for [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone is O=C(c1cc(CC2=NNCc3ccccc32)ccc1F)C1CNCCN1.
What is the InChIKey of [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone?
The InChIKey is KSEFSSHJNXBJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-6-5-13(9-16(17)20(26)19-12-22-7-8-23-19)10-18-15-4-2-1-3-14(15)11-24-25-18/h1-6,9,19,22-24H,7-8,10-12H2.
What are the key properties of [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone?
[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone has a molecular weight of 352.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone is sourced from PubChem (CID 172753579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).