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

C24H21FN4O3 — CID 53183940

IUPAC12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)c2ccc(C)c(F)c2)C4)cc1
InChIInChI=1S/C24H21FN4O3/c1-14-3-4-16(11-19(14)25)23(30)28-10-9-18-21(13-28)26-22-12-20(27-29(22)24(18)31)15-5-7-17(32-2)8-6-15/h3-8,11-12,27H,9-10,13H2,1-2H3
InChIKeyCYPCFESUMGFUDO-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.34
Rot. Bonds3

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

12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183940) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183940
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)c2ccc(C)c(F)c2)C4)cc1
InChIInChI=1S/C24H21FN4O3/c1-14-3-4-16(11-19(14)25)23(30)28-10-9-18-21(13-28)26-22-12-20(27-29(22)24(18)31)15-5-7-17(32-2)8-6-15/h3-8,11-12,27H,9-10,13H2,1-2H3
InChIKeyCYPCFESUMGFUDO-UHFFFAOYSA-N
XLogP3.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183940) is 12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)c2ccc(C)c(F)c2)C4)cc1.
What is the InChIKey of 12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is CYPCFESUMGFUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-14-3-4-16(11-19(14)25)23(30)28-10-9-18-21(13-28)26-22-12-20(27-29(22)24(18)31)15-5-7-17(32-2)8-6-15/h3-8,11-12,27H,9-10,13H2,1-2H3.
What are the key properties of 12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 432.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-fluoro-4-methylbenzoyl)-5-(4-methoxyphenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).