12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C12H13N3O — CID 132602735

IUPAC12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC1(C)COc2cccc3ncnc(c23)N1
InChIInChI=1S/C12H13N3O/c1-12(2)6-16-9-5-3-4-8-10(9)11(15-12)14-7-13-8/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyHKXSHPOVLTZVSE-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.21
Rot. Bonds

About 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 132602735) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID132602735
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC1(C)COc2cccc3ncnc(c23)N1
InChIInChI=1S/C12H13N3O/c1-12(2)6-16-9-5-3-4-8-10(9)11(15-12)14-7-13-8/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyHKXSHPOVLTZVSE-UHFFFAOYSA-N
XLogP2.21
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 132602735) is 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CC1(C)COc2cccc3ncnc(c23)N1.
What is the InChIKey of 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is HKXSHPOVLTZVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-12(2)6-16-9-5-3-4-8-10(9)11(15-12)14-7-13-8/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 215.26 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 132602735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).