6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one

C18H18FN3O3 — CID 56819222

IUPAC6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(c1ccc(=O)n(-c2ccc(F)cc2)n1)N1CCOC2CCCC21
InChIInChI=1S/C18H18FN3O3/c19-12-4-6-13(7-5-12)22-17(23)9-8-14(20-22)18(24)21-10-11-25-16-3-1-2-15(16)21/h4-9,15-16H,1-3,10-11H2
InChIKeyJNOLQNCHGDWGLO-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.77
Rot. Bonds2

About 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one

6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 56819222) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID56819222
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(c1ccc(=O)n(-c2ccc(F)cc2)n1)N1CCOC2CCCC21
InChIInChI=1S/C18H18FN3O3/c19-12-4-6-13(7-5-12)22-17(23)9-8-14(20-22)18(24)21-10-11-25-16-3-1-2-15(16)21/h4-9,15-16H,1-3,10-11H2
InChIKeyJNOLQNCHGDWGLO-UHFFFAOYSA-N
XLogP1.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-6-[2-(2-hydroxyethyl)piperidine-1-carbonyl]pyridazin-3-one
CID 110888367
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-phenylpyridazin-3-one
CID 56811651
N-cyclooctyl-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide
CID 47089546
2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
6-[2-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-1-carbonyl]-2-phenylpyridazin-3-one
CID 146122143
6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 128988420
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 124589320
6-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one
CID 55633130
6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 119593433
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone
CID 163390072
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466

Frequently Asked Questions

What is the IUPAC name of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one (CID 56819222) is 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one is O=C(c1ccc(=O)n(-c2ccc(F)cc2)n1)N1CCOC2CCCC21.
What is the InChIKey of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is JNOLQNCHGDWGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-12-4-6-13(7-5-12)22-17(23)9-8-14(20-22)18(24)21-10-11-25-16-3-1-2-15(16)21/h4-9,15-16H,1-3,10-11H2.
What are the key properties of 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one?
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 343.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 56819222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).