3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one

C24H30FN5O3 — CID 35611354

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nn1-c1ccccc1F
InChIInChI=1S/C24H30FN5O3/c1-18-16-21(31)23(26-30(18)20-9-5-4-8-19(20)25)24(33)29-14-12-27(13-15-29)17-22(32)28-10-6-2-3-7-11-28/h4-5,8-9,16H,2-3,6-7,10-15,17H2,1H3
InChIKeyPWTJDLFTILSOON-UHFFFAOYSA-N
MW455.53 g/mol
LogP1.84
Rot. Bonds4

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one (PubChem CID 35611354) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
PubChem CID35611354
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nn1-c1ccccc1F
InChIInChI=1S/C24H30FN5O3/c1-18-16-21(31)23(26-30(18)20-9-5-4-8-19(20)25)24(33)29-14-12-27(13-15-29)17-22(32)28-10-6-2-3-7-11-28/h4-5,8-9,16H,2-3,6-7,10-15,17H2,1H3
InChIKeyPWTJDLFTILSOON-UHFFFAOYSA-N
XLogP1.84
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one with MolForge

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Related Compounds

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119423489
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 56812348
3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35514756
1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one
CID 24552263
3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
1-(2-fluorophenyl)-6-methyl-3-(3-oxopiperazine-1-carbonyl)pyridazin-4-one
CID 31097080
1-(2-fluorophenyl)-6-methyl-3-[(2S)-2-methylpiperidine-1-carbonyl]pyridazin-4-one
CID 51644039
1-(2-fluorophenyl)-6-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxopyridazine-3-carboxamide
CID 51238818
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
CID 119519008
3-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119468055
1-(2-fluorophenyl)-3-[4-[(R)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-6-methylpyridazin-4-one
CID 31059497

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one (CID 35611354) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nn1-c1ccccc1F.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The InChIKey is PWTJDLFTILSOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-18-16-21(31)23(26-30(18)20-9-5-4-8-19(20)25)24(33)29-14-12-27(13-15-29)17-22(32)28-10-6-2-3-7-11-28/h4-5,8-9,16H,2-3,6-7,10-15,17H2,1H3.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 455.53 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 35611354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).