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

C26H27FN4O3 — CID 25133977

IUPAC4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32)
InChIKeyQRMNSIPIDRZNIC-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.13
Rot. Bonds4

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

4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133977) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133977
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32)
InChIKeyQRMNSIPIDRZNIC-UHFFFAOYSA-N
XLogP3.13
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 25133977) is 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is QRMNSIPIDRZNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32).
What are the key properties of 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 462.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).