10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H14FN3O2S — CID 25243791

IUPAC10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIInChI=1S/C17H14FN3O2S/c1-20-13-7-14(23-2)24-16(13)11-8-19-21(17(22)15(11)20)9-10-5-3-4-6-12(10)18/h3-8H,9H2,1-2H3
InChIKeyPFZLVRJOFMJDJK-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.15
Rot. Bonds3

About 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 25243791) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243791
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIInChI=1S/C17H14FN3O2S/c1-20-13-7-14(23-2)24-16(13)11-8-19-21(17(22)15(11)20)9-10-5-3-4-6-12(10)18/h3-8H,9H2,1-2H3
InChIKeyPFZLVRJOFMJDJK-UHFFFAOYSA-N
XLogP3.15
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243791) is 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is PFZLVRJOFMJDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-20-13-7-14(23-2)24-16(13)11-8-19-21(17(22)15(11)20)9-10-5-3-4-6-12(10)18/h3-8H,9H2,1-2H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 343.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 25243791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).