3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C30H33FN4O4 — CID 68503585

IUPAC3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(CC4(c5ccccc5)CCOCC4)C(=O)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C30H33FN4O4/c1-20-21(2)28(37)33-32-26(20)17-22-8-9-25(31)24(16-22)29(38)34-12-13-35(27(36)18-34)19-30(10-14-39-15-11-30)23-6-4-3-5-7-23/h3-9,16H,10-15,17-19H2,1-2H3,(H,33,37)
InChIKeyBRUIUQXFCQKSEF-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.15
Rot. Bonds6

About 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 68503585) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID68503585
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(CC4(c5ccccc5)CCOCC4)C(=O)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C30H33FN4O4/c1-20-21(2)28(37)33-32-26(20)17-22-8-9-25(31)24(16-22)29(38)34-12-13-35(27(36)18-34)19-30(10-14-39-15-11-30)23-6-4-3-5-7-23/h3-9,16H,10-15,17-19H2,1-2H3,(H,33,37)
InChIKeyBRUIUQXFCQKSEF-UHFFFAOYSA-N
XLogP3.15
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one with MolForge

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Related Compounds

2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478080
3-[[3-[4-[(1R)-2,2-difluoro-1-phenylethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478082
methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 162068226
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
3-[[4-fluoro-3-[3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171923553
3-[[3-[4-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453
3-[[4-fluoro-3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87477455
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 24821031

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 68503585) is 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(CC4(c5ccccc5)CCOCC4)C(=O)C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is BRUIUQXFCQKSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-20-21(2)28(37)33-32-26(20)17-22-8-9-25(31)24(16-22)29(38)34-12-13-35(27(36)18-34)19-30(10-14-39-15-11-30)23-6-4-3-5-7-23/h3-9,16H,10-15,17-19H2,1-2H3,(H,33,37).
What are the key properties of 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 532.62 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 68503585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).