1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one

C14H18N4O — CID 90628278

IUPAC1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
SMILESCCCC(=O)N1CCc2c(cnc3cc(C)nn23)C1
InChIInChI=1S/C14H18N4O/c1-3-4-14(19)17-6-5-12-11(9-17)8-15-13-7-10(2)16-18(12)13/h7-8H,3-6,9H2,1-2H3
InChIKeyVIBKBVOCLBBBSD-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.72
Rot. Bonds2

About 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one

1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one (PubChem CID 90628278) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
PubChem CID90628278
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
SMILESCCCC(=O)N1CCc2c(cnc3cc(C)nn23)C1
InChIInChI=1S/C14H18N4O/c1-3-4-14(19)17-6-5-12-11(9-17)8-15-13-7-10(2)16-18(12)13/h7-8H,3-6,9H2,1-2H3
InChIKeyVIBKBVOCLBBBSD-UHFFFAOYSA-N
XLogP1.72
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one?
The IUPAC name of 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one (CID 90628278) is 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one.
What is the SMILES notation for 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one?
The canonical SMILES for 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one is CCCC(=O)N1CCc2c(cnc3cc(C)nn23)C1.
What is the InChIKey of 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one?
The InChIKey is VIBKBVOCLBBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-3-4-14(19)17-6-5-12-11(9-17)8-15-13-7-10(2)16-18(12)13/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one?
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one is sourced from PubChem (CID 90628278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).