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

C16H12FN3OS — CID 135887156

IUPAC10-[(2-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIInChI=1S/C16H12FN3OS/c1-9-6-13-15(22-9)11-7-18-20(16(21)14(11)19-13)8-10-4-2-3-5-12(10)17/h2-7,19H,8H2,1H3
InChIKeyHHJUAYDYHNIVCY-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.44
Rot. Bonds2

About 10-[(2-fluorophenyl)methyl]-4-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-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 135887156) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-4-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-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID135887156
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name10-[(2-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIInChI=1S/C16H12FN3OS/c1-9-6-13-15(22-9)11-7-18-20(16(21)14(11)19-13)8-10-4-2-3-5-12(10)17/h2-7,19H,8H2,1H3
InChIKeyHHJUAYDYHNIVCY-UHFFFAOYSA-N
XLogP3.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-((3-Aminophenyl)methyl)-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CID 44246499
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CID 654376
10-[(2-Fluorophenyl)methyl]-7-methyl-4-propan-2-yl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243733
10-[(2-Fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde
CID 25243739
10-[(2-Fluorophenyl)methyl]-7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243740
4,7-Dimethyl-10-pentyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243765
10-[(2-Fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile
CID 25243726
4,7-Dimethyl-10-[(2,3,4-trifluorophenyl)methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243756
10-[(2-Chlorophenyl)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 25243760
10-[(3-Chlorophenyl)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 25243761
4,7-Dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243764
(4-methylpiperazin-1-yl)-(3-methyl-4H-thieno[3,2-b]pyrrol-5-yl)-methanone
CID 11630326

Frequently Asked Questions

What is the IUPAC name of 10-[(2-fluorophenyl)methyl]-4-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-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 135887156) is 10-[(2-fluorophenyl)methyl]-4-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-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-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-4-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 HHJUAYDYHNIVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c1-9-6-13-15(22-9)11-7-18-20(16(21)14(11)19-13)8-10-4-2-3-5-12(10)17/h2-7,19H,8H2,1H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-4-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-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 313.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-4-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 135887156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).