13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one

C14H16ClNO — CID 70374188

IUPAC13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one
SMILESCC1CC2=C3C(=C(Cl)C=NC2)CCCC3C1=O
InChIInChI=1S/C14H16ClNO/c1-8-5-9-6-16-7-12(15)10-3-2-4-11(13(9)10)14(8)17/h7-8,11H,2-6H2,1H3
InChIKeyFEQDIUJTLVGWBV-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.27
Rot. Bonds

About 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one

13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one (PubChem CID 70374188) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one.

Molecular Properties

Compound Name13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one
PubChem CID70374188
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one
SMILESCC1CC2=C3C(=C(Cl)C=NC2)CCCC3C1=O
InChIInChI=1S/C14H16ClNO/c1-8-5-9-6-16-7-12(15)10-3-2-4-11(13(9)10)14(8)17/h7-8,11H,2-6H2,1H3
InChIKeyFEQDIUJTLVGWBV-UHFFFAOYSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one?
The IUPAC name of 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one (CID 70374188) is 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one.
What is the SMILES notation for 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one?
The canonical SMILES for 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one is CC1CC2=C3C(=C(Cl)C=NC2)CCCC3C1=O.
What is the InChIKey of 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one?
The InChIKey is FEQDIUJTLVGWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-8-5-9-6-16-7-12(15)10-3-2-4-11(13(9)10)14(8)17/h7-8,11H,2-6H2,1H3.
What are the key properties of 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one?
13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one has a molecular weight of 249.74 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-7-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-trien-6-one is sourced from PubChem (CID 70374188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).