9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C19H23F6N3O7 — CID 155830849

IUPAC9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCC2(CC1)CNC(=O)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3.2C2HF3O2/c1-20-14-12(3-2-6-16-14)9-18-7-4-15(5-8-18)11-17-13(19)10-21-15;2*3-2(4,5)1(6)7/h2-3,6H,4-5,7-11H2,1H3,(H,17,19);2*(H,6,7)
InChIKeyBGGANSNCABWACZ-UHFFFAOYSA-N
MW519.40 g/mol
LogP1.84
Rot. Bonds3

About 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830849) has the molecular formula C19H23F6N3O7 and a molecular weight of 519.40 g/mol. Its IUPAC name is 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830849
Molecular FormulaC19H23F6N3O7
Molecular Weight519.40 g/mol
Exact Mass519.14
IUPAC Name9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCC2(CC1)CNC(=O)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3.2C2HF3O2/c1-20-14-12(3-2-6-16-14)9-18-7-4-15(5-8-18)11-17-13(19)10-21-15;2*3-2(4,5)1(6)7/h2-3,6H,4-5,7-11H2,1H3,(H,17,19);2*(H,6,7)
InChIKeyBGGANSNCABWACZ-UHFFFAOYSA-N
XLogP1.84
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747101
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155850931
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 127023936
9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838295
4-(hydroxymethyl)-9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135113041
3-(methoxymethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696000
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844429
9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162630357
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155830849) is 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CCC2(CC1)CNC(=O)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BGGANSNCABWACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.2C2HF3O2/c1-20-14-12(3-2-6-16-14)9-18-7-4-15(5-8-18)11-17-13(19)10-21-15;2*3-2(4,5)1(6)7/h2-3,6H,4-5,7-11H2,1H3,(H,17,19);2*(H,6,7).
What are the key properties of 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).