[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone

C19H21FN4O2 — CID 134074046

IUPAC[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCOC2(CCCN(c3cccc(F)c3)C2)C1
InChIInChI=1S/C19H21FN4O2/c20-16-3-1-4-17(11-16)23-8-2-6-19(13-23)14-24(9-10-26-19)18(25)15-5-7-21-22-12-15/h1,3-5,7,11-12H,2,6,8-10,13-14H2
InChIKeyXTFRDRZVGWHSQN-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.13
Rot. Bonds2

About [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone

[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone (PubChem CID 134074046) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone
PubChem CID134074046
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCOC2(CCCN(c3cccc(F)c3)C2)C1
InChIInChI=1S/C19H21FN4O2/c20-16-3-1-4-17(11-16)23-8-2-6-19(13-23)14-24(9-10-26-19)18(25)15-5-7-21-22-12-15/h1,3-5,7,11-12H,2,6,8-10,13-14H2
InChIKeyXTFRDRZVGWHSQN-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-8-(3-fluorophenyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97491976
[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyrazolidin-3-ylmethanone
CID 134077803
[(3S,5R)-3-(3-fluoroanilino)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97489170
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747256
(1-methylpyrrol-2-yl)-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131656576
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
1-[4-(pyridazine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131663115
pyridin-4-yl-[(6R)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 97492317
9-(3-fluorophenyl)-2-(2-methylpyrimidine-5-carbonyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 155986120
(3-chlorophenyl)-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 155872135
[(6S)-11-(3-fluorophenyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1H-pyrazol-5-yl)methanone
CID 97494647
[(6R)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone
CID 97492101

Frequently Asked Questions

What is the IUPAC name of [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone (CID 134074046) is [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCOC2(CCCN(c3cccc(F)c3)C2)C1.
What is the InChIKey of [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone?
The InChIKey is XTFRDRZVGWHSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-16-3-1-4-17(11-16)23-8-2-6-19(13-23)14-24(9-10-26-19)18(25)15-5-7-21-22-12-15/h1,3-5,7,11-12H,2,6,8-10,13-14H2.
What are the key properties of [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone?
[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone has a molecular weight of 356.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 134074046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).