3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C18H14FNO3S — CID 8020802

IUPAC3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(F)cc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H14FNO3S/c1-23-16-9-8-14(19)10-13(16)11-20-15-6-2-4-12-5-3-7-17(18(12)15)24(20,21)22/h2-10H,11H2,1H3
InChIKeyYIHQGGGQJYSLNB-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.70
Rot. Bonds3

About 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 8020802) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID8020802
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(F)cc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H14FNO3S/c1-23-16-9-8-14(19)10-13(16)11-20-15-6-2-4-12-5-3-7-17(18(12)15)24(20,21)22/h2-10H,11H2,1H3
InChIKeyYIHQGGGQJYSLNB-UHFFFAOYSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 18090962
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile
CID 18130479
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 78789813
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
3-(quinolin-8-ylmethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 18130482
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
CID 52725320
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9230690
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2630600
3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
CID 9330473

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 8020802) is 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is COc1ccc(F)cc1CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is YIHQGGGQJYSLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c1-23-16-9-8-14(19)10-13(16)11-20-15-6-2-4-12-5-3-7-17(18(12)15)24(20,21)22/h2-10H,11H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 343.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 8020802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).