7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C22H15F2N3OS — CID 129223328

IUPAC7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1ccc(-c2cccc(F)c2F)cc1N1C(=O)Nc2c(C)sc3nccc1c23
InChIInChI=1S/C22H15F2N3OS/c1-11-6-7-13(14-4-3-5-15(23)19(14)24)10-17(11)27-16-8-9-25-21-18(16)20(12(2)29-21)26-22(27)28/h3-10H,1-2H3,(H,26,28)
InChIKeyASEFZGJSKZNDPA-UHFFFAOYSA-N
MW407.45 g/mol
LogP6.54
Rot. Bonds2

About 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 129223328) has the molecular formula C22H15F2N3OS and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID129223328
Molecular FormulaC22H15F2N3OS
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1ccc(-c2cccc(F)c2F)cc1N1C(=O)Nc2c(C)sc3nccc1c23
InChIInChI=1S/C22H15F2N3OS/c1-11-6-7-13(14-4-3-5-15(23)19(14)24)10-17(11)27-16-8-9-25-21-18(16)20(12(2)29-21)26-22(27)28/h3-10H,1-2H3,(H,26,28)
InChIKeyASEFZGJSKZNDPA-UHFFFAOYSA-N
XLogP6.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-4-(4-fluorophenyl)-9-methyl-7,8,9,10-tetrahydro-4H-pyrido[4',3':4,5]thieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide
CID 53007475
11-Methyl-4-(6-methyl-3-pyridinyl)-13-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 60169302
1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68950814
1-[4-[4-Amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69057293
1-[4-[4-Amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69062988
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
7-[4-Fluoro-3-(iodomethyl)phenyl]-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 89322297
7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219930
7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220393
3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 129223107
7-[3-(2,3-Difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223258
7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474831

Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 129223328) is 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is Cc1ccc(-c2cccc(F)c2F)cc1N1C(=O)Nc2c(C)sc3nccc1c23.
What is the InChIKey of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is ASEFZGJSKZNDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3OS/c1-11-6-7-13(14-4-3-5-15(23)19(14)24)10-17(11)27-16-8-9-25-21-18(16)20(12(2)29-21)26-22(27)28/h3-10H,1-2H3,(H,26,28).
What are the key properties of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 407.45 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 129223328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).