7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C20H13FN4OS — CID 70988162

IUPAC7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1cc(N2C(=O)Nc3c(-c4ccccc4)sc4ncnc2c34)ccc1F
InChIInChI=1S/C20H13FN4OS/c1-11-9-13(7-8-14(11)21)25-18-15-16(24-20(25)26)17(12-5-3-2-4-6-12)27-19(15)23-10-22-18/h2-10H,1H3,(H,24,26)
InChIKeyXKEVWWBYRBLOEA-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.49
Rot. Bonds2

About 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 70988162) has the molecular formula C20H13FN4OS and a molecular weight of 376.42 g/mol. Its IUPAC name is 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID70988162
Molecular FormulaC20H13FN4OS
Molecular Weight376.42 g/mol
Exact Mass376.08
IUPAC Name7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1cc(N2C(=O)Nc3c(-c4ccccc4)sc4ncnc2c34)ccc1F
InChIInChI=1S/C20H13FN4OS/c1-11-9-13(7-8-14(11)21)25-18-15-16(24-20(25)26)17(12-5-3-2-4-6-12)27-19(15)23-10-22-18/h2-10H,1H3,(H,24,26)
InChIKeyXKEVWWBYRBLOEA-UHFFFAOYSA-N
XLogP5.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 70988162) is 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is Cc1cc(N2C(=O)Nc3c(-c4ccccc4)sc4ncnc2c34)ccc1F.
What is the InChIKey of 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is XKEVWWBYRBLOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4OS/c1-11-9-13(7-8-14(11)21)25-18-15-16(24-20(25)26)17(12-5-3-2-4-6-12)27-19(15)23-10-22-18/h2-10H,1H3,(H,24,26).
What are the key properties of 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 376.42 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methylphenyl)-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 70988162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).