10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C16H12FN3OS — CID 25243788

IUPAC10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C16H12FN3OS/c1-19-12-6-7-22-15(12)13-14(19)16(21)20(9-18-13)8-10-4-2-3-5-11(10)17/h2-7,9H,8H2,1H3
InChIKeyMRDGOOFOWRUSLV-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.14
Rot. Bonds2

About 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 25243788) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243788
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C16H12FN3OS/c1-19-12-6-7-22-15(12)13-14(19)16(21)20(9-18-13)8-10-4-2-3-5-11(10)17/h2-7,9H,8H2,1H3
InChIKeyMRDGOOFOWRUSLV-UHFFFAOYSA-N
XLogP3.14
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-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]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243788) is 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-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]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is MRDGOOFOWRUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c1-19-12-6-7-22-15(12)13-14(19)16(21)20(9-18-13)8-10-4-2-3-5-11(10)17/h2-7,9H,8H2,1H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 313.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 25243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).