4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C24H25FN4O2 — CID 25133974

IUPAC4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1
InChIInChI=1S/C24H25FN4O2/c25-21-8-7-17(14-22-18-3-1-2-4-19(18)23(30)27-26-22)13-20(21)24(31)29-11-9-28(10-12-29)15-16-5-6-16/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,27,30)
InChIKeyBEBQBKNPFJZANL-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.82
Rot. Bonds5

About 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133974) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133974
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1
InChIInChI=1S/C24H25FN4O2/c25-21-8-7-17(14-22-18-3-1-2-4-19(18)23(30)27-26-22)13-20(21)24(31)29-11-9-28(10-12-29)15-16-5-6-16/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,27,30)
InChIKeyBEBQBKNPFJZANL-UHFFFAOYSA-N
XLogP2.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
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-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 25133974) is 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1.
What is the InChIKey of 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is BEBQBKNPFJZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-21-8-7-17(14-22-18-3-1-2-4-19(18)23(30)27-26-22)13-20(21)24(31)29-11-9-28(10-12-29)15-16-5-6-16/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,27,30).
What are the key properties of 4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 420.49 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-[[3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).