4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide

C26H29FN6O2 — CID 42878256

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc12
InChIInChI=1S/C26H29FN6O2/c27-21-9-3-4-10-22(21)31-15-17-33(18-16-31)25-20-8-2-1-7-19(20)24(29-30-25)26(35)28-12-6-14-32-13-5-11-23(32)34/h1-4,7-10H,5-6,11-18H2,(H,28,35)
InChIKeyVAAMOATYBOCGNN-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.84
Rot. Bonds7

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide

4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide (PubChem CID 42878256) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide
PubChem CID42878256
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc12
InChIInChI=1S/C26H29FN6O2/c27-21-9-3-4-10-22(21)31-15-17-33(18-16-31)25-20-8-2-1-7-19(20)24(29-30-25)26(35)28-12-6-14-32-13-5-11-23(32)34/h1-4,7-10H,5-6,11-18H2,(H,28,35)
InChIKeyVAAMOATYBOCGNN-UHFFFAOYSA-N
XLogP2.84
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-fluorophenyl)piperazin-1-yl]-N-phenylphthalazine-1-carboxamide
CID 42878251
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520387
1-(2-fluorophenyl)-5-oxo-N-[3-(2-oxoazepan-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46684406
4-piperidin-1-yl-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 42690593
1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 3865579
4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 46450454
2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-quinoline-4-carboxamide
CID 42992469
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)phthalazine-1-carboxamide
CID 42690680
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)phthalazine-1-carboxamide
CID 42690850
1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
CID 20957487
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 117080691

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide (CID 42878256) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide is O=C(NCCCN1CCCC1=O)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc12.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide?
The InChIKey is VAAMOATYBOCGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-21-9-3-4-10-22(21)31-15-17-33(18-16-31)25-20-8-2-1-7-19(20)24(29-30-25)26(35)28-12-6-14-32-13-5-11-23(32)34/h1-4,7-10H,5-6,11-18H2,(H,28,35).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide?
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide is sourced from PubChem (CID 42878256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).