10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H13ClFN3OS — CID 46912198

IUPAC10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3cc(Cl)ccc3F)c(=O)c1n2C
InChIInChI=1S/C17H13ClFN3OS/c1-9-5-14-16(24-9)12-7-20-22(17(23)15(12)21(14)2)8-10-6-11(18)3-4-13(10)19/h3-7H,8H2,1-2H3
InChIKeyNUNGWJLJPHSDHQ-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.10
Rot. Bonds2

About 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 46912198) has the molecular formula C17H13ClFN3OS and a molecular weight of 361.83 g/mol. Its IUPAC name is 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID46912198
Molecular FormulaC17H13ClFN3OS
Molecular Weight361.83 g/mol
Exact Mass361.05
IUPAC Name10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3cc(Cl)ccc3F)c(=O)c1n2C
InChIInChI=1S/C17H13ClFN3OS/c1-9-5-14-16(24-9)12-7-20-22(17(23)15(12)21(14)2)8-10-6-11(18)3-4-13(10)19/h3-7H,8H2,1-2H3
InChIKeyNUNGWJLJPHSDHQ-UHFFFAOYSA-N
XLogP4.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 46912198) is 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cc1cc2c(s1)c1cnn(Cc3cc(Cl)ccc3F)c(=O)c1n2C.
What is the InChIKey of 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is NUNGWJLJPHSDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3OS/c1-9-5-14-16(24-9)12-7-20-22(17(23)15(12)21(14)2)8-10-6-11(18)3-4-13(10)19/h3-7H,8H2,1-2H3.
What are the key properties of 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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 361.83 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-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 46912198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).