(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C15H22F3N5O4 — CID 155858258

IUPAC(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(C(=O)c3ncn(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N5O2.C2HF3O2/c1-16-4-3-13(7-16)8-18(5-6-20-9-13)12(19)11-14-10-17(2)15-11;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7)
InChIKeyIMYLYRJVNFWFOM-UHFFFAOYSA-N
MW393.37 g/mol
LogP0.24
Rot. Bonds1

About (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155858258) has the molecular formula C15H22F3N5O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155858258
Molecular FormulaC15H22F3N5O4
Molecular Weight393.37 g/mol
Exact Mass393.16
IUPAC Name(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(COCCN(C(=O)c3ncn(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N5O2.C2HF3O2/c1-16-4-3-13(7-16)8-18(5-6-20-9-13)12(19)11-14-10-17(2)15-11;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7)
InChIKeyIMYLYRJVNFWFOM-UHFFFAOYSA-N
XLogP0.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865235
(11-Methyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865341
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866996
N,N-dimethyl-2-[4-(1-methyl-1,2,4-triazole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155869396
(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131680814
(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
CID 131688054
(4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
CID 131688851

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155858258) is (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCC2(COCCN(C(=O)c3ncn(C)n3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IMYLYRJVNFWFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2.C2HF3O2/c1-16-4-3-13(7-16)8-18(5-6-20-9-13)12(19)11-14-10-17(2)15-11;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3;(H,6,7).
What are the key properties of (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 393.37 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).