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

C17H15FN4O3 — CID 87052410

IUPAC12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(C(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1F
InChIInChI=1S/C17H15FN4O3/c1-25-14-3-2-10(8-12(14)18)16(23)21-7-5-11-13(9-21)20-15-4-6-19-22(15)17(11)24/h2-4,6,8,19H,5,7,9H2,1H3
InChIKeyQXWFQRGGYROQOB-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.37
Rot. Bonds2

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

12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052410) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 12-(3-fluoro-4-methoxybenzoyl)-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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052410
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(C(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1F
InChIInChI=1S/C17H15FN4O3/c1-25-14-3-2-10(8-12(14)18)16(23)21-7-5-11-13(9-21)20-15-4-6-19-22(15)17(11)24/h2-4,6,8,19H,5,7,9H2,1H3
InChIKeyQXWFQRGGYROQOB-UHFFFAOYSA-N
XLogP1.37
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(3-fluoro-4-methoxybenzoyl)-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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052410) is 12-(3-fluoro-4-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(C(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1F.
What is the InChIKey of 12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QXWFQRGGYROQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-25-14-3-2-10(8-12(14)18)16(23)21-7-5-11-13(9-21)20-15-4-6-19-22(15)17(11)24/h2-4,6,8,19H,5,7,9H2,1H3.
What are the key properties of 12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 342.33 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-fluoro-4-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).