4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

C15H21N3O — CID 136869021

IUPAC4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESCC(C)(C)c1cc2[nH]c(=O)c3c(n2n1)CCCCC3
InChIInChI=1S/C15H21N3O/c1-15(2,3)12-9-13-16-14(19)10-7-5-4-6-8-11(10)18(13)17-12/h9H,4-8H2,1-3H3,(H,16,19)
InChIKeyXNLQPKBXSHLOMF-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.59
Rot. Bonds

About 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (PubChem CID 136869021) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
PubChem CID136869021
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESCC(C)(C)c1cc2[nH]c(=O)c3c(n2n1)CCCCC3
InChIInChI=1S/C15H21N3O/c1-15(2,3)12-9-13-16-14(19)10-7-5-4-6-8-11(10)18(13)17-12/h9H,4-8H2,1-3H3,(H,16,19)
InChIKeyXNLQPKBXSHLOMF-UHFFFAOYSA-N
XLogP2.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[1,5-a]quinazoline-2-carboxylic acid
CID 137015338
4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
CID 137004242
1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
CID 136773914
8-bromo-2-tert-butyl-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 140671599
2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole
CID 59229736
N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
CID 136636935
3-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-one
CID 163969307
1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 137253156
12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
CID 135452310
N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide
CID 136636916
1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637229
4-tert-butyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135973612

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The IUPAC name of 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (CID 136869021) is 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The canonical SMILES for 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is CC(C)(C)c1cc2[nH]c(=O)c3c(n2n1)CCCCC3.
What is the InChIKey of 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The InChIKey is XNLQPKBXSHLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)12-9-13-16-14(19)10-7-5-4-6-8-11(10)18(13)17-12/h9H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one has a molecular weight of 259.35 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is sourced from PubChem (CID 136869021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).