[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155832396

IUPAC[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-14(2)12-20-7-3-17(4-8-20)13-21(9-10-23-17)16(22)15-11-18-5-6-19-15;3-2(4,5)1(6)7/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3;(H,6,7)
InChIKeyBUGWHRAYNHKWST-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.07
Rot. Bonds3

About [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832396) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832396
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-14(2)12-20-7-3-17(4-8-20)13-21(9-10-23-17)16(22)15-11-18-5-6-19-15;3-2(4,5)1(6)7/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3;(H,6,7)
InChIKeyBUGWHRAYNHKWST-UHFFFAOYSA-N
XLogP2.07
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6R)-4-(pyrazine-2-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97415961
1-[9-(pyrazine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-pyridin-4-ylethanone
CID 131932995
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848821
[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155835644
pyrazin-2-yl-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450788
pyrazin-2-yl-(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131639207
[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834627
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882
pyrazin-2-yl-(8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131662756
pyrazin-2-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372269
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742789
[4-[(2-amino-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrazin-2-ylmethanone
CID 131951034

Frequently Asked Questions

What is the IUPAC name of [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832396) is [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BUGWHRAYNHKWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-14(2)12-20-7-3-17(4-8-20)13-21(9-10-23-17)16(22)15-11-18-5-6-19-15;3-2(4,5)1(6)7/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3;(H,6,7).
What are the key properties of [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).