4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane

C49H64F2N4O9 — CID 158540551

IUPAC4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane
SMILESC.CCOC1CC(c2ccccn2)OC2(CCN(C(=O)c3cccc(F)c3OC)CC2)C1.CCOC1CC(c2ccccn2)OC2(CCNCC2)C1.COc1c(F)cccc1C(=O)O
InChIInChI=1S/C24H29FN2O4.C16H24N2O2.C8H7FO3.CH4/c1-3-30-17-15-21(20-9-4-5-12-26-20)31-24(16-17)10-13-27(14-11-24)23(28)18-7-6-8-19(25)22(18)29-2;1-2-19-13-11-15(14-5-3-4-8-18-14)20-16(12-13)6-9-17-10-7-16;1-12-7-5(8(10)11)3-2-4-6(7)9;/h4-9,12,17,21H,3,10-11,13-16H2,1-2H3;3-5,8,13,15,17H,2,6-7,9-12H2,1H3;2-4H,1H3,(H,10,11);1H4
InChIKeyHOLQJSLUZGTOBD-UHFFFAOYSA-N
MW891.07 g/mol
LogP8.79
Rot. Bonds10

About 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane

4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane (PubChem CID 158540551) has the molecular formula C49H64F2N4O9 and a molecular weight of 891.07 g/mol. Its IUPAC name is 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane.

Molecular Properties

Compound Name4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane
PubChem CID158540551
Molecular FormulaC49H64F2N4O9
Molecular Weight891.07 g/mol
Exact Mass890.46
IUPAC Name4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane
SMILESC.CCOC1CC(c2ccccn2)OC2(CCN(C(=O)c3cccc(F)c3OC)CC2)C1.CCOC1CC(c2ccccn2)OC2(CCNCC2)C1.COc1c(F)cccc1C(=O)O
InChIInChI=1S/C24H29FN2O4.C16H24N2O2.C8H7FO3.CH4/c1-3-30-17-15-21(20-9-4-5-12-26-20)31-24(16-17)10-13-27(14-11-24)23(28)18-7-6-8-19(25)22(18)29-2;1-2-19-13-11-15(14-5-3-4-8-18-14)20-16(12-13)6-9-17-10-7-16;1-12-7-5(8(10)11)3-2-4-6(7)9;/h4-9,12,17,21H,3,10-11,13-16H2,1-2H3;3-5,8,13,15,17H,2,6-7,9-12H2,1H3;2-4H,1H3,(H,10,11);1H4
InChIKeyHOLQJSLUZGTOBD-UHFFFAOYSA-N
XLogP8.79
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.07
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane?
The IUPAC name of 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane (CID 158540551) is 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane.
What is the SMILES notation for 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane?
The canonical SMILES for 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane is C.CCOC1CC(c2ccccn2)OC2(CCN(C(=O)c3cccc(F)c3OC)CC2)C1.CCOC1CC(c2ccccn2)OC2(CCNCC2)C1.COc1c(F)cccc1C(=O)O.
What is the InChIKey of 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane?
The InChIKey is HOLQJSLUZGTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4.C16H24N2O2.C8H7FO3.CH4/c1-3-30-17-15-21(20-9-4-5-12-26-20)31-24(16-17)10-13-27(14-11-24)23(28)18-7-6-8-19(25)22(18)29-2;1-2-19-13-11-15(14-5-3-4-8-18-14)20-16(12-13)6-9-17-10-7-16;1-12-7-5(8(10)11)3-2-4-6(7)9;/h4-9,12,17,21H,3,10-11,13-16H2,1-2H3;3-5,8,13,15,17H,2,6-7,9-12H2,1H3;2-4H,1H3,(H,10,11);1H4.
What are the key properties of 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane?
4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane has a molecular weight of 891.07 g/mol, XLogP of 8.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecane;(4-ethoxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-fluoro-2-methoxyphenyl)methanone;3-fluoro-2-methoxybenzoic acid;methane is sourced from PubChem (CID 158540551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).