5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C14H18N2O2 — CID 68572453

IUPAC5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)c1c(C)cc2n(c1=O)CC1CNCC2C1
InChIInChI=1S/C14H18N2O2/c1-8-3-12-11-4-10(5-15-6-11)7-16(12)14(18)13(8)9(2)17/h3,10-11,15H,4-7H2,1-2H3
InChIKeyGYUHXPNKMOXVLN-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds1

About 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 68572453) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID68572453
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)c1c(C)cc2n(c1=O)CC1CNCC2C1
InChIInChI=1S/C14H18N2O2/c1-8-3-12-11-4-10(5-15-6-11)7-16(12)14(18)13(8)9(2)17/h3,10-11,15H,4-7H2,1-2H3
InChIKeyGYUHXPNKMOXVLN-UHFFFAOYSA-N
XLogP1.07
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 68572453) is 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)c1c(C)cc2n(c1=O)CC1CNCC2C1.
What is the InChIKey of 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GYUHXPNKMOXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-8-3-12-11-4-10(5-15-6-11)7-16(12)14(18)13(8)9(2)17/h3,10-11,15H,4-7H2,1-2H3.
What are the key properties of 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 246.31 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 68572453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).