10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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 25243790

IUPAC10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C17H14FN3O2S/c1-20-14-6-11(9-22)24-16(14)12-7-19-21(17(23)15(12)20)8-10-4-2-3-5-13(10)18/h2-7,22H,8-9H2,1H3
InChIKeyVHZPNPZGXXDCOL-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.63
Rot. Bonds3

About 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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-(hydroxymethyl)-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 25243790) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243790
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C17H14FN3O2S/c1-20-14-6-11(9-22)24-16(14)12-7-19-21(17(23)15(12)20)8-10-4-2-3-5-13(10)18/h2-7,22H,8-9H2,1H3
InChIKeyVHZPNPZGXXDCOL-UHFFFAOYSA-N
XLogP2.63
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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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Related Compounds

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-[(4-Methoxyphenyl)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 16670244
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
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
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
6-Cyclohexyl-4-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11418422
10-[(2-Fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243731

Frequently Asked Questions

What is the IUPAC name of 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243790) is 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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 VHZPNPZGXXDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-20-14-6-11(9-22)24-16(14)12-7-19-21(17(23)15(12)20)8-10-4-2-3-5-13(10)18/h2-7,22H,8-9H2,1H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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-(hydroxymethyl)-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 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-4-(hydroxymethyl)-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 25243790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).