[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone

C20H23FN4O2 — CID 124993609

IUPAC[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone
SMILESCN(c1ccc(F)cc1)[C@@H]1COC2(CCN(C(=O)c3cccnn3)CC2)C1
InChIInChI=1S/C20H23FN4O2/c1-24(16-6-4-15(21)5-7-16)17-13-20(27-14-17)8-11-25(12-9-20)19(26)18-3-2-10-22-23-18/h2-7,10,17H,8-9,11-14H2,1H3/t17-/m0/s1
InChIKeyPYXQMPWSBBGYJT-KRWDZBQOSA-N
MW370.43 g/mol
LogP2.52
Rot. Bonds3

About [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone

[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone (PubChem CID 124993609) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone
PubChem CID124993609
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone
SMILESCN(c1ccc(F)cc1)[C@@H]1COC2(CCN(C(=O)c3cccnn3)CC2)C1
InChIInChI=1S/C20H23FN4O2/c1-24(16-6-4-15(21)5-7-16)17-13-20(27-14-17)8-11-25(12-9-20)19(26)18-3-2-10-22-23-18/h2-7,10,17H,8-9,11-14H2,1H3/t17-/m0/s1
InChIKeyPYXQMPWSBBGYJT-KRWDZBQOSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone
CID 124944438
(2-amino-6-methylpyrimidin-4-yl)-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124982109
[(3R)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-5-yl)methanone
CID 124991511
1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
CID 110142133
[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124980773
[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110142221
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124980772
1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone
CID 124955447
1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131133
1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(2-methoxyethoxy)ethanone
CID 110138665
6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one
CID 125015333
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124958394

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone (CID 124993609) is [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone is CN(c1ccc(F)cc1)[C@@H]1COC2(CCN(C(=O)c3cccnn3)CC2)C1.
What is the InChIKey of [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone?
The InChIKey is PYXQMPWSBBGYJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-24(16-6-4-15(21)5-7-16)17-13-20(27-14-17)8-11-25(12-9-20)19(26)18-3-2-10-22-23-18/h2-7,10,17H,8-9,11-14H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone?
[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone has a molecular weight of 370.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 124993609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).