2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H23N3O — CID 139946280

IUPAC2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(C(C)(C)C)ccc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C21H23N3O/c1-13-12-14(21(2,3)4)8-9-15(13)19-23-17-7-5-6-16-18(17)24(19)11-10-22-20(16)25/h5-9,12H,10-11H2,1-4H3,(H,22,25)
InChIKeyVRLILTGXOITPSD-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.05
Rot. Bonds1

About 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946280) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946280
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(C(C)(C)C)ccc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C21H23N3O/c1-13-12-14(21(2,3)4)8-9-15(13)19-23-17-7-5-6-16-18(17)24(19)11-10-22-20(16)25/h5-9,12H,10-11H2,1-4H3,(H,22,25)
InChIKeyVRLILTGXOITPSD-UHFFFAOYSA-N
XLogP4.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946251
2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142144368
2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548573
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779915
2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
CID 70113663
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 139946280) is 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1cc(C(C)(C)C)ccc1-c1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is VRLILTGXOITPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13-12-14(21(2,3)4)8-9-15(13)19-23-17-7-5-6-16-18(17)24(19)11-10-22-20(16)25/h5-9,12H,10-11H2,1-4H3,(H,22,25).
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 333.44 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).