[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone

C19H21FN4O2 — CID 97489170

IUPAC[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1
InChIInChI=1S/C19H21FN4O2/c20-15-3-1-4-16(9-15)23-17-10-19(26-12-17)6-2-8-24(13-19)18(25)14-5-7-21-22-11-14/h1,3-5,7,9,11,17,23H,2,6,8,10,12-13H2/t17-,19+/m0/s1
InChIKeyCHBCTJGWBZGTLY-PKOBYXMFSA-N
MW356.40 g/mol
LogP2.49
Rot. Bonds3

About [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone

[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone (PubChem CID 97489170) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
PubChem CID97489170
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1
InChIInChI=1S/C19H21FN4O2/c20-15-3-1-4-16(9-15)23-17-10-19(26-12-17)6-2-8-24(13-19)18(25)14-5-7-21-22-11-14/h1,3-5,7,9,11,17,23H,2,6,8,10,12-13H2/t17-,19+/m0/s1
InChIKeyCHBCTJGWBZGTLY-PKOBYXMFSA-N
XLogP2.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97489467
pyridin-3-yl-[(3S,5S)-3-(pyridin-3-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97394513
pyridin-3-yl-[(3S,5R)-3-(pyridin-3-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97394514
[(3R,5S)-3-anilino-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97489100
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(furan-3-yl)methanone
CID 97371841
2-[(3R,5R)-3-(3-fluoroanilino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]acetic acid
CID 97486903
[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone
CID 134074046
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
pyridazin-4-yl-[(5S,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124792019
(1-methylpyrrol-2-yl)-[3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856649
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 131646415
[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 131648425

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone (CID 97489170) is [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1.
What is the InChIKey of [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone?
The InChIKey is CHBCTJGWBZGTLY-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-15-3-1-4-16(9-15)23-17-10-19(26-12-17)6-2-8-24(13-19)18(25)14-5-7-21-22-11-14/h1,3-5,7,9,11,17,23H,2,6,8,10,12-13H2/t17-,19+/m0/s1.
What are the key properties of [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone?
[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone has a molecular weight of 356.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97489170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).