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

C16H24N6O2 — CID 118746570

IUPACN-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine
SMILESCn1nccc1-c1nnn2c1COCC(CNC1CCOCC1)C2
InChIInChI=1S/C16H24N6O2/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/h2,5,12-13,17H,3-4,6-11H2,1H3
InChIKeyUOJDGPRQUKAZPD-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.59
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

N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine (PubChem CID 118746570) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 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.

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
PubChem CID118746570
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC NameN-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine
SMILESCn1nccc1-c1nnn2c1COCC(CNC1CCOCC1)C2
InChIInChI=1S/C16H24N6O2/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/h2,5,12-13,17H,3-4,6-11H2,1H3
InChIKeyUOJDGPRQUKAZPD-UHFFFAOYSA-N
XLogP0.59
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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?
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 (CID 118746570) is N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine.
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?
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 is Cn1nccc1-c1nnn2c1COCC(CNC1CCOCC1)C2.
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?
The InChIKey is UOJDGPRQUKAZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/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/h2,5,12-13,17H,3-4,6-11H2,1H3.
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?
N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]oxan-4-amine has a molecular weight of 332.41 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 118746570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).