1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone

C15H21N3O2 — CID 167173596

IUPAC1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone
SMILESCC(=O)c1cnc2c(c1)OCC1CN(C(C)C)CCN21
InChIInChI=1S/C15H21N3O2/c1-10(2)17-4-5-18-13(8-17)9-20-14-6-12(11(3)19)7-16-15(14)18/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyBGKDEYXLDDYAGY-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.58
Rot. Bonds2

About 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone

1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone (PubChem CID 167173596) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone.

Molecular Properties

Compound Name1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone
PubChem CID167173596
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone
SMILESCC(=O)c1cnc2c(c1)OCC1CN(C(C)C)CCN21
InChIInChI=1S/C15H21N3O2/c1-10(2)17-4-5-18-13(8-17)9-20-14-6-12(11(3)19)7-16-15(14)18/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyBGKDEYXLDDYAGY-UHFFFAOYSA-N
XLogP1.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone?
The IUPAC name of 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone (CID 167173596) is 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone.
What is the SMILES notation for 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone?
The canonical SMILES for 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone is CC(=O)c1cnc2c(c1)OCC1CN(C(C)C)CCN21.
What is the InChIKey of 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone?
The InChIKey is BGKDEYXLDDYAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(2)17-4-5-18-13(8-17)9-20-14-6-12(11(3)19)7-16-15(14)18/h6-7,10,13H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone?
1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone is sourced from PubChem (CID 167173596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).