1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one

C23H22F2N4O4S — CID 24552263

IUPAC1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nn1-c1ccccc1F
InChIInChI=1S/C23H22F2N4O4S/c1-16-15-21(30)22(26-29(16)20-6-3-2-5-19(20)25)23(31)27-11-4-12-28(14-13-27)34(32,33)18-9-7-17(24)8-10-18/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyORQMXDTUIDEWEX-UHFFFAOYSA-N
MW488.52 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one

1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one (PubChem CID 24552263) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one
PubChem CID24552263
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nn1-c1ccccc1F
InChIInChI=1S/C23H22F2N4O4S/c1-16-15-21(30)22(26-29(16)20-6-3-2-5-19(20)25)23(31)27-11-4-12-28(14-13-27)34(32,33)18-9-7-17(24)8-10-18/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyORQMXDTUIDEWEX-UHFFFAOYSA-N
XLogP2.36
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one with MolForge

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Related Compounds

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354
1-(2-fluorophenyl)-6-methyl-3-(3-oxopiperazine-1-carbonyl)pyridazin-4-one
CID 31097080
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 56812348
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
CID 119519008
1-(2-fluorophenyl)-3-[4-[(R)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-6-methylpyridazin-4-one
CID 31059497
(1,5-dimethylpyrazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 78904623
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
2-[4-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456080
1-(2-fluorophenyl)-6-methyl-3-[(2S)-2-methylpiperidine-1-carbonyl]pyridazin-4-one
CID 51644039
[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 39714960
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one (CID 24552263) is 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one?
The InChIKey is ORQMXDTUIDEWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-16-15-21(30)22(26-29(16)20-6-3-2-5-19(20)25)23(31)27-11-4-12-28(14-13-27)34(32,33)18-9-7-17(24)8-10-18/h2-3,5-10,15H,4,11-14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one?
1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one has a molecular weight of 488.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one is sourced from PubChem (CID 24552263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).