1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone

C15H19N3O — CID 167173153

IUPAC1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone
SMILESCC(=O)c1cnc2c(c1)cc1n2CCN(C(C)C)C1
InChIInChI=1S/C15H19N3O/c1-10(2)17-4-5-18-14(9-17)7-12-6-13(11(3)19)8-16-15(12)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyKOAXMTXXIXHSHO-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.46
Rot. Bonds2

About 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone

1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone (PubChem CID 167173153) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone.

Molecular Properties

Compound Name1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone
PubChem CID167173153
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone
SMILESCC(=O)c1cnc2c(c1)cc1n2CCN(C(C)C)C1
InChIInChI=1S/C15H19N3O/c1-10(2)17-4-5-18-14(9-17)7-12-6-13(11(3)19)8-16-15(12)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyKOAXMTXXIXHSHO-UHFFFAOYSA-N
XLogP2.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone?
The IUPAC name of 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone (CID 167173153) is 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone.
What is the SMILES notation for 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone?
The canonical SMILES for 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone is CC(=O)c1cnc2c(c1)cc1n2CCN(C(C)C)C1.
What is the InChIKey of 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone?
The InChIKey is KOAXMTXXIXHSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10(2)17-4-5-18-14(9-17)7-12-6-13(11(3)19)8-16-15(12)18/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone?
1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone has a molecular weight of 257.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-propan-2-yl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl)ethanone is sourced from PubChem (CID 167173153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).