4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C23H25FN4O2 — CID 25133633

IUPAC4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H25FN4O2/c1-2-9-27-10-12-28(13-11-27)23(30)19-14-16(7-8-20(19)24)15-21-17-5-3-4-6-18(17)22(29)26-25-21/h3-8,14H,2,9-13,15H2,1H3,(H,26,29)
InChIKeyUEZOKVANUGXRIW-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.82
Rot. Bonds5

About 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133633) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133633
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H25FN4O2/c1-2-9-27-10-12-28(13-11-27)23(30)19-14-16(7-8-20(19)24)15-21-17-5-3-4-6-18(17)22(29)26-25-21/h3-8,14H,2,9-13,15H2,1H3,(H,26,29)
InChIKeyUEZOKVANUGXRIW-UHFFFAOYSA-N
XLogP2.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25133633) is 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is UEZOKVANUGXRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-2-9-27-10-12-28(13-11-27)23(30)19-14-16(7-8-20(19)24)15-21-17-5-3-4-6-18(17)22(29)26-25-21/h3-8,14H,2,9-13,15H2,1H3,(H,26,29).
What are the key properties of 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 408.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).