12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C18H18FN5O2S — CID 55729005

IUPAC12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCN(CCOc1ccccc1F)Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H18FN5O2S/c1-22(8-9-26-14-6-4-3-5-12(14)19)11-15-20-21-18-23(2)17(25)16-13(24(15)18)7-10-27-16/h3-7,10H,8-9,11H2,1-2H3
InChIKeyAHGYFCFMLZKOGL-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.29
Rot. Bonds6

About 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55729005) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55729005
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCN(CCOc1ccccc1F)Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C18H18FN5O2S/c1-22(8-9-26-14-6-4-3-5-12(14)19)11-15-20-21-18-23(2)17(25)16-13(24(15)18)7-10-27-16/h3-7,10H,8-9,11H2,1-2H3
InChIKeyAHGYFCFMLZKOGL-UHFFFAOYSA-N
XLogP2.29
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55729005) is 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CN(CCOc1ccccc1F)Cc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is AHGYFCFMLZKOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-22(8-9-26-14-6-4-3-5-12(14)19)11-15-20-21-18-23(2)17(25)16-13(24(15)18)7-10-27-16/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 387.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 55729005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).