1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone

C30H37FN4O — CID 123196320

IUPAC1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone
SMILESCC1C=C(C2CCCC2)N(CC(=O)N2CCN(C3=CCCC=CC=C3)CC2)N=C1c1ccc(F)cc1
InChIInChI=1S/C30H37FN4O/c1-23-21-28(24-9-7-8-10-24)35(32-30(23)25-13-15-26(31)16-14-25)22-29(36)34-19-17-33(18-20-34)27-11-5-3-2-4-6-12-27/h2-3,5,11-16,21,23-24H,4,6-10,17-20,22H2,1H3
InChIKeySURCJBQKSUAJDX-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.49
Rot. Bonds5

About 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone

1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone (PubChem CID 123196320) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone
PubChem CID123196320
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC Name1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone
SMILESCC1C=C(C2CCCC2)N(CC(=O)N2CCN(C3=CCCC=CC=C3)CC2)N=C1c1ccc(F)cc1
InChIInChI=1S/C30H37FN4O/c1-23-21-28(24-9-7-8-10-24)35(32-30(23)25-13-15-26(31)16-14-25)22-29(36)34-19-17-33(18-20-34)27-11-5-3-2-4-6-12-27/h2-3,5,11-16,21,23-24H,4,6-10,17-20,22H2,1H3
InChIKeySURCJBQKSUAJDX-UHFFFAOYSA-N
XLogP5.49
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-Acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030055
2-(4-Acetylpiperazin-1-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030080
2-(4-Acetylpiperazin-1-YL)-1-[5-(4-fluorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-YL]ethan-1-one
CID 46031394
2-(4-Acetylpiperazin-1-yl)-1-[3-(2-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42682789
1-[5-(2-Fluorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(4-methylpiperidin-1-YL)ethan-1-one
CID 46030014
1-[5-(3-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(2-methylpiperidin-1-YL)ethan-1-one
CID 46031198
1-[5-(2-Fluorophenyl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(2-methylpiperidin-1-YL)ethan-1-one
CID 46031489
2-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-6-(2-fluorophenyl)-3(2H)-pyridazinone
CID 49655401
2-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-6-methyl-3(2H)-pyridazinone
CID 56864571
2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide
CID 72852628
2-(4-acetylpiperazin-1-yl)-1-[(3S)-3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229278
2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230131

Frequently Asked Questions

What is the IUPAC name of 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone?
The IUPAC name of 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone (CID 123196320) is 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone?
The canonical SMILES for 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone is CC1C=C(C2CCCC2)N(CC(=O)N2CCN(C3=CCCC=CC=C3)CC2)N=C1c1ccc(F)cc1.
What is the InChIKey of 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone?
The InChIKey is SURCJBQKSUAJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-23-21-28(24-9-7-8-10-24)35(32-30(23)25-13-15-26(31)16-14-25)22-29(36)34-19-17-33(18-20-34)27-11-5-3-2-4-6-12-27/h2-3,5,11-16,21,23-24H,4,6-10,17-20,22H2,1H3.
What are the key properties of 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone?
1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone has a molecular weight of 488.65 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone is sourced from PubChem (CID 123196320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).