11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H14ClFN4O2 — CID 87052537

IUPAC11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1c(F)cccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H14ClFN4O2/c18-12-2-1-3-13(19)10(12)8-16(24)22-7-5-14-11(9-22)17(25)23-15(21-14)4-6-20-23/h1-4,6,20H,5,7-9H2
InChIKeyKEBBLZQCLODQAR-UHFFFAOYSA-N
MW360.78 g/mol
LogP1.94
Rot. Bonds2

About 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052537) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052537
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1c(F)cccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H14ClFN4O2/c18-12-2-1-3-13(19)10(12)8-16(24)22-7-5-14-11(9-22)17(25)23-15(21-14)4-6-20-23/h1-4,6,20H,5,7-9H2
InChIKeyKEBBLZQCLODQAR-UHFFFAOYSA-N
XLogP1.94
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052537) is 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(Cc1c(F)cccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KEBBLZQCLODQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c18-12-2-1-3-13(19)10(12)8-16(24)22-7-5-14-11(9-22)17(25)23-15(21-14)4-6-20-23/h1-4,6,20H,5,7-9H2.
What are the key properties of 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 360.78 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).