11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H15FN2O2S — CID 110885191

IUPAC11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1CC(O)c1ccccc1F)CCC3
InChIInChI=1S/C17H15FN2O2S/c18-12-6-2-1-4-10(12)13(21)8-20-9-19-16-15(17(20)22)11-5-3-7-14(11)23-16/h1-2,4,6,9,13,21H,3,5,7-8H2
InChIKeyVKRGODKKASSGQQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.82
Rot. Bonds3

About 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 110885191) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID110885191
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1CC(O)c1ccccc1F)CCC3
InChIInChI=1S/C17H15FN2O2S/c18-12-6-2-1-4-10(12)13(21)8-20-9-19-16-15(17(20)22)11-5-3-7-14(11)23-16/h1-2,4,6,9,13,21H,3,5,7-8H2
InChIKeyVKRGODKKASSGQQ-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18125662
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 99636278
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176509121
11-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 19245035
(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
11-[(4-bromo-2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630068
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
CID 55482439

Frequently Asked Questions

What is the IUPAC name of 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 110885191) is 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2ncn1CC(O)c1ccccc1F)CCC3.
What is the InChIKey of 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is VKRGODKKASSGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c18-12-6-2-1-4-10(12)13(21)8-20-9-19-16-15(17(20)22)11-5-3-7-14(11)23-16/h1-2,4,6,9,13,21H,3,5,7-8H2.
What are the key properties of 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 330.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 110885191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).