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

C20H21N3O — CID 139946184

IUPAC2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C20H21N3O/c1-13(2)12-14-6-8-15(9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24/h3-9,13H,10-12H2,1-2H3,(H,21,24)
InChIKeyZRXJHVWEQKQUHV-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.65
Rot. Bonds3

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

2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946184) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946184
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C20H21N3O/c1-13(2)12-14-6-8-15(9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24/h3-9,13H,10-12H2,1-2H3,(H,21,24)
InChIKeyZRXJHVWEQKQUHV-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946204
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142483347
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-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946258
2-[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548682
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
2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 149271835
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-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 70127475

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 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) is 2-[4-(2-methylpropyl)phenyl]-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-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ZRXJHVWEQKQUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13(2)12-14-6-8-15(9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24/h3-9,13H,10-12H2,1-2H3,(H,21,24).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 319.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).