(3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C19H17FN2O4S — CID 7583654

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCOc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1F
InChIInChI=1S/C19H17FN2O4S/c1-10-15-17(21-14-4-3-7-22(14)18(15)23)27-16(10)19(24)26-9-11-5-6-13(25-2)12(20)8-11/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyBJTDQUFSOXOSPF-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.22
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583654) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID7583654
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCOc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1F
InChIInChI=1S/C19H17FN2O4S/c1-10-15-17(21-14-4-3-7-22(14)18(15)23)27-16(10)19(24)26-9-11-5-6-13(25-2)12(20)8-11/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyBJTDQUFSOXOSPF-UHFFFAOYSA-N
XLogP3.22
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583654) is (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is COc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is BJTDQUFSOXOSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-10-15-17(21-14-4-3-7-22(14)18(15)23)27-16(10)19(24)26-9-11-5-6-13(25-2)12(20)8-11/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 7583654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).