12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C23H19FN4O3 — CID 10862656

IUPAC12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C(=O)c2ccccc2)CC4)c(F)c1
InChIInChI=1S/C23H19FN4O3/c1-31-15-7-8-16(18(24)11-15)20-13-28-21(25-20)17-12-27(10-9-19(17)26-23(28)30)22(29)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,26,30)
InChIKeyHJLOKYHCODQLKC-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.04
Rot. Bonds3

About 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10862656) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10862656
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C(=O)c2ccccc2)CC4)c(F)c1
InChIInChI=1S/C23H19FN4O3/c1-31-15-7-8-16(18(24)11-15)20-13-28-21(25-20)17-12-27(10-9-19(17)26-23(28)30)22(29)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,26,30)
InChIKeyHJLOKYHCODQLKC-UHFFFAOYSA-N
XLogP3.04
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10862656) is 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is COc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C(=O)c2ccccc2)CC4)c(F)c1.
What is the InChIKey of 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is HJLOKYHCODQLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-31-15-7-8-16(18(24)11-15)20-13-28-21(25-20)17-12-27(10-9-19(17)26-23(28)30)22(29)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,26,30).
What are the key properties of 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 418.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10862656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).