N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N6O6 — CID 118746569

IUPACN-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nccc1-c1nnn2c1COCC(CNC1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O2.2C2HF3O2/c1-21-14(2-5-18-21)16-15-11-24-10-12(9-22(15)20-19-16)8-17-13-3-6-23-7-4-13;2*3-2(4,5)1(6)7/h2,5,12-13,17H,3-4,6-11H2,1H3;2*(H,6,7)
InChIKeySJOBNEQIMRBDJP-UHFFFAOYSA-N
MW560.45 g/mol
LogP1.86
Rot. Bonds4

About N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)

N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746569) has the molecular formula C20H26F6N6O6 and a molecular weight of 560.45 g/mol. Its IUPAC name is N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746569
Molecular FormulaC20H26F6N6O6
Molecular Weight560.45 g/mol
Exact Mass560.18
IUPAC NameN-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nccc1-c1nnn2c1COCC(CNC1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O2.2C2HF3O2/c1-21-14(2-5-18-21)16-15-11-24-10-12(9-22(15)20-19-16)8-17-13-3-6-23-7-4-13;2*3-2(4,5)1(6)7/h2,5,12-13,17H,3-4,6-11H2,1H3;2*(H,6,7)
InChIKeySJOBNEQIMRBDJP-UHFFFAOYSA-N
XLogP1.86
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746569) is N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) is Cn1nccc1-c1nnn2c1COCC(CNC1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SJOBNEQIMRBDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2.2C2HF3O2/c1-21-14(2-5-18-21)16-15-11-24-10-12(9-22(15)20-19-16)8-17-13-3-6-23-7-4-13;2*3-2(4,5)1(6)7/h2,5,12-13,17H,3-4,6-11H2,1H3;2*(H,6,7).
What are the key properties of N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).