2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol

C20H20FNO2S — CID 67849844

IUPAC2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol
SMILESCC1Cc2c(O)ccc3c2c(c(CCO)n3Cc2cccc(F)c2)S1
InChIInChI=1S/C20H20FNO2S/c1-12-9-15-18(24)6-5-16-19(15)20(25-12)17(7-8-23)22(16)11-13-3-2-4-14(21)10-13/h2-6,10,12,23-24H,7-9,11H2,1H3
InChIKeyKMJJCSFPEKQXBV-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.11
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol

2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol (PubChem CID 67849844) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol
PubChem CID67849844
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol
SMILESCC1Cc2c(O)ccc3c2c(c(CCO)n3Cc2cccc(F)c2)S1
InChIInChI=1S/C20H20FNO2S/c1-12-9-15-18(24)6-5-16-19(15)20(25-12)17(7-8-23)22(16)11-13-3-2-4-14(21)10-13/h2-6,10,12,23-24H,7-9,11H2,1H3
InChIKeyKMJJCSFPEKQXBV-UHFFFAOYSA-N
XLogP4.11
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol (CID 67849844) is 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol is CC1Cc2c(O)ccc3c2c(c(CCO)n3Cc2cccc(F)c2)S1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol?
The InChIKey is KMJJCSFPEKQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-12-9-15-18(24)6-5-16-19(15)20(25-12)17(7-8-23)22(16)11-13-3-2-4-14(21)10-13/h2-6,10,12,23-24H,7-9,11H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol?
2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol has a molecular weight of 357.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-6-methyl-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol is sourced from PubChem (CID 67849844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).