12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H19FN4O2 — CID 53183868

IUPAC12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc1F
InChIInChI=1S/C23H19FN4O2/c1-14-7-8-16(11-18(14)24)22(29)27-10-9-17-20(13-27)25-21-12-19(26-28(21)23(17)30)15-5-3-2-4-6-15/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyKIUAUBRETXGUAC-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.34
Rot. Bonds2

About 12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183868) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183868
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc1F
InChIInChI=1S/C23H19FN4O2/c1-14-7-8-16(11-18(14)24)22(29)27-10-9-17-20(13-27)25-21-12-19(26-28(21)23(17)30)15-5-3-2-4-6-15/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyKIUAUBRETXGUAC-UHFFFAOYSA-N
XLogP3.34
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183868) is 12-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc1F.
What is the InChIKey of 12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KIUAUBRETXGUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-14-7-8-16(11-18(14)24)22(29)27-10-9-17-20(13-27)25-21-12-19(26-28(21)23(17)30)15-5-3-2-4-6-15/h2-8,11-12,26H,9-10,13H2,1H3.
What are the key properties of 12-(3-fluoro-4-methylbenzoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3-fluoro-4-methylbenzoyl)-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 402.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-fluoro-4-methylbenzoyl)-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 53183868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).