12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H16ClFN4O2 — CID 87052460

IUPAC12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc(F)ccc1Cl)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C22H16ClFN4O2/c23-17-7-6-14(24)10-16(17)21(29)27-9-8-15-19(12-27)25-20-11-18(26-28(20)22(15)30)13-4-2-1-3-5-13/h1-7,10-11,26H,8-9,12H2
InChIKeyQUMLLWMCOAIDRT-UHFFFAOYSA-N
MW422.85 g/mol
LogP3.68
Rot. Bonds2

About 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052460) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052460
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Name12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc(F)ccc1Cl)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C22H16ClFN4O2/c23-17-7-6-14(24)10-16(17)21(29)27-9-8-15-19(12-27)25-20-11-18(26-28(20)22(15)30)13-4-2-1-3-5-13/h1-7,10-11,26H,8-9,12H2
InChIKeyQUMLLWMCOAIDRT-UHFFFAOYSA-N
XLogP3.68
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-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-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052460) is 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-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-5-fluorobenzoyl)-5-phenyl-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-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1cc(F)ccc1Cl)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QUMLLWMCOAIDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c23-17-7-6-14(24)10-16(17)21(29)27-9-8-15-19(12-27)25-20-11-18(26-28(20)22(15)30)13-4-2-1-3-5-13/h1-7,10-11,26H,8-9,12H2.
What are the key properties of 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 422.85 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chloro-5-fluorobenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).