12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one

C17H17N3O2 — CID 660279

IUPAC12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3[nH][nH]c(=O)c23)CO1
InChIInChI=1S/C17H17N3O2/c1-17(2)8-11-12(9-22-17)14(10-6-4-3-5-7-10)18-15-13(11)16(21)20-19-15/h3-7H,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMOFWFLHVIHEEKZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.77
Rot. Bonds1

About 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one

12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one (PubChem CID 660279) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one.

Molecular Properties

Compound Name12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one
PubChem CID660279
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3[nH][nH]c(=O)c23)CO1
InChIInChI=1S/C17H17N3O2/c1-17(2)8-11-12(9-22-17)14(10-6-4-3-5-7-10)18-15-13(11)16(21)20-19-15/h3-7H,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMOFWFLHVIHEEKZ-UHFFFAOYSA-N
XLogP2.77
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one with MolForge

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Related Compounds

6-(benzylamino)-3,3,8-trimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carboxamide
CID 657585
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CID 3707993
3,3-dimethyl-8-phenyl-6-(pyrrolidin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carboxamide
CID 658952
Cambridge id 6000330
CID 877995
2-Amino-3-azidocarbonyl-7,7-dimethyl-7,8-dihydro-5h-pyrano[4,3-b]pyridine
CID 11345621
2-Amino-3-hydrazinocarbonyl-7,7-dimethyl-7,8-dihydro-5h-pyrano[4,3-b]pyridine
CID 15467470
ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 167529842
2-Amino-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxamide
CID 906260
Ethyl 6-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 13586701
8-Oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione
CID 177412828
8-Phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,10-dione
CID 10015802
N-benzyl-7,7-dimethyl-2-(methylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxamide
CID 909911

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one?
The IUPAC name of 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one (CID 660279) is 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one.
What is the SMILES notation for 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one?
The canonical SMILES for 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one is CC1(C)Cc2c(c(-c3ccccc3)nc3[nH][nH]c(=O)c23)CO1.
What is the InChIKey of 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one?
The InChIKey is MOFWFLHVIHEEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-17(2)8-11-12(9-22-17)14(10-6-4-3-5-7-10)18-15-13(11)16(21)20-19-15/h3-7H,8-9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one?
12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one has a molecular weight of 295.34 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-3-one is sourced from PubChem (CID 660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).