12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C16H12ClFN4O2 — CID 87052408

IUPAC12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(F)cc1Cl)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C16H12ClFN4O2/c17-12-7-9(18)1-2-10(12)15(23)21-6-4-11-13(8-21)20-14-3-5-19-22(14)16(11)24/h1-3,5,7,19H,4,6,8H2
InChIKeyHFLLIUOQSBHQOR-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.01
Rot. Bonds1

About 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052408) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052408
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(F)cc1Cl)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C16H12ClFN4O2/c17-12-7-9(18)1-2-10(12)15(23)21-6-4-11-13(8-21)20-14-3-5-19-22(14)16(11)24/h1-3,5,7,19H,4,6,8H2
InChIKeyHFLLIUOQSBHQOR-UHFFFAOYSA-N
XLogP2.01
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052408) is 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccc(F)cc1Cl)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is HFLLIUOQSBHQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c17-12-7-9(18)1-2-10(12)15(23)21-6-4-11-13(8-21)20-14-3-5-19-22(14)16(11)24/h1-3,5,7,19H,4,6,8H2.
What are the key properties of 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 346.75 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chloro-4-fluorobenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).