(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene

C13H19N3O — CID 99109969

IUPAC(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene
SMILESc1c2c(nn1C1CCOCC1)C[C@H]1CC[C@H]2N1
InChIInChI=1S/C13H19N3O/c1-2-12-11-8-16(10-3-5-17-6-4-10)15-13(11)7-9(1)14-12/h8-10,12,14H,1-7H2/t9-,12-/m1/s1
InChIKeyMHOCOXZBRWOYKQ-BXKDBHETSA-N
MW233.31 g/mol
LogP1.58
Rot. Bonds1

About (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene

(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene (PubChem CID 99109969) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene.

Molecular Properties

Compound Name(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene
PubChem CID99109969
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene
SMILESc1c2c(nn1C1CCOCC1)C[C@H]1CC[C@H]2N1
InChIInChI=1S/C13H19N3O/c1-2-12-11-8-16(10-3-5-17-6-4-10)15-13(11)7-9(1)14-12/h8-10,12,14H,1-7H2/t9-,12-/m1/s1
InChIKeyMHOCOXZBRWOYKQ-BXKDBHETSA-N
XLogP1.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene?
The IUPAC name of (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene (CID 99109969) is (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene.
What is the SMILES notation for (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene?
The canonical SMILES for (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene is c1c2c(nn1C1CCOCC1)C[C@H]1CC[C@H]2N1.
What is the InChIKey of (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene?
The InChIKey is MHOCOXZBRWOYKQ-BXKDBHETSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-12-11-8-16(10-3-5-17-6-4-10)15-13(11)7-9(1)14-12/h8-10,12,14H,1-7H2/t9-,12-/m1/s1.
What are the key properties of (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene?
(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene has a molecular weight of 233.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene is sourced from PubChem (CID 99109969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).