(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

C16H24F3N5O4 — CID 155865341

IUPAC(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
SMILESCN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-17-7-8-21-10-14(9-17)3-5-19(6-4-14)13(20)12-15-11-18(2)16-12;3-2(4,5)1(6)7/h11H,3-10H2,1-2H3;(H,6,7)
InChIKeyBNVUFZSBLVOUKI-UHFFFAOYSA-N
MW407.39 g/mol
LogP0.63
Rot. Bonds1

About (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

(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 (PubChem CID 155865341) has the molecular formula C16H24F3N5O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155865341
Molecular FormulaC16H24F3N5O4
Molecular Weight407.39 g/mol
Exact Mass407.18
IUPAC Name(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
SMILESCN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-17-7-8-21-10-14(9-17)3-5-19(6-4-14)13(20)12-15-11-18(2)16-12;3-2(4,5)1(6)7/h11H,3-10H2,1-2H3;(H,6,7)
InChIKeyBNVUFZSBLVOUKI-UHFFFAOYSA-N
XLogP0.63
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
[2-(2-Methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865122
[(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
[3-[(3-Methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867697
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
[1-(2-Methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869431
[11-[2-(Dimethylamino)ethyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129547970
[(5aR,9aS)-4-(cyclopropylmethyl)-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
CID 129553605
(1-Methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone
CID 131680314
[(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
CID 131680615
(11-Methyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131680736
[(5aR,9aS)-4-methyl-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
CID 131684633

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BNVUFZSBLVOUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2.C2HF3O2/c1-17-7-8-21-10-14(9-17)3-5-19(6-4-14)13(20)12-15-11-18(2)16-12;3-2(4,5)1(6)7/h11H,3-10H2,1-2H3;(H,6,7).
What are the key properties of (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?
(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 has a molecular weight of 407.39 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155865341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).