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

C21H26F3N3O5 — CID 118742464

IUPAC9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c23-17(10-15-3-4-15)21-8-5-19(6-9-21)14-22(18(24)13-25-19)12-16-2-1-7-20-11-16;3-2(4,5)1(6)7/h1-2,7,11,15H,3-6,8-10,12-14H2;(H,6,7)
InChIKeyKMMRVSCGLNGJDY-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.23
Rot. Bonds4

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

9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742464) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742464
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c23-17(10-15-3-4-15)21-8-5-19(6-9-21)14-22(18(24)13-25-19)12-16-2-1-7-20-11-16;3-2(4,5)1(6)7/h1-2,7,11,15H,3-6,8-10,12-14H2;(H,6,7)
InChIKeyKMMRVSCGLNGJDY-UHFFFAOYSA-N
XLogP2.23
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.23
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-ylmethyl)-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-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118742464) is 9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-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-ylmethyl)-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-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KMMRVSCGLNGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c23-17(10-15-3-4-15)21-8-5-19(6-9-21)14-22(18(24)13-25-19)12-16-2-1-7-20-11-16;3-2(4,5)1(6)7/h1-2,7,11,15H,3-6,8-10,12-14H2;(H,6,7).
What are the key properties of 9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 2.23, 4 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-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).