9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C20H24F3N3O5 — CID 118744869

IUPAC9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCC2(CC1)CN(c1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c22-16(10-14-3-4-14)20-8-5-18(6-9-20)13-21(17(23)12-24-18)15-2-1-7-19-11-15;3-2(4,5)1(6)7/h1-2,7,11,14H,3-6,8-10,12-13H2;(H,6,7)
InChIKeyZGNUEASCHXHVKS-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.24
Rot. Bonds3

About 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744869) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744869
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCC2(CC1)CN(c1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c22-16(10-14-3-4-14)20-8-5-18(6-9-20)13-21(17(23)12-24-18)15-2-1-7-19-11-15;3-2(4,5)1(6)7/h1-2,7,11,14H,3-6,8-10,12-13H2;(H,6,7)
InChIKeyZGNUEASCHXHVKS-UHFFFAOYSA-N
XLogP2.24
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744869) is 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CCC2(CC1)CN(c1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZGNUEASCHXHVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C2HF3O2/c22-16(10-14-3-4-14)20-8-5-18(6-9-20)13-21(17(23)12-24-18)15-2-1-7-19-11-15;3-2(4,5)1(6)7/h1-2,7,11,14H,3-6,8-10,12-13H2;(H,6,7).
What are the key properties of 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).