methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate

C19H16FN3O3S — CID 95797242

IUPACmethyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
SMILESCOC(=O)Cn1ncc2c3sc(C)cc3n(Cc3ccc(F)cc3)c2c1=O
InChIInChI=1S/C19H16FN3O3S/c1-11-7-15-18(27-11)14-8-21-23(10-16(24)26-2)19(25)17(14)22(15)9-12-3-5-13(20)6-4-12/h3-8H,9-10H2,1-2H3
InChIKeyPREGAIIETXUJJQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate

methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate (PubChem CID 95797242) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
PubChem CID95797242
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Namemethyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
SMILESCOC(=O)Cn1ncc2c3sc(C)cc3n(Cc3ccc(F)cc3)c2c1=O
InChIInChI=1S/C19H16FN3O3S/c1-11-7-15-18(27-11)14-8-21-23(10-16(24)26-2)19(25)17(14)22(15)9-12-3-5-13(20)6-4-12/h3-8H,9-10H2,1-2H3
InChIKeyPREGAIIETXUJJQ-UHFFFAOYSA-N
XLogP3.08
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate?
The IUPAC name of methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate (CID 95797242) is methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate?
The canonical SMILES for methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate is COC(=O)Cn1ncc2c3sc(C)cc3n(Cc3ccc(F)cc3)c2c1=O.
What is the InChIKey of methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate?
The InChIKey is PREGAIIETXUJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-11-7-15-18(27-11)14-8-21-23(10-16(24)26-2)19(25)17(14)22(15)9-12-3-5-13(20)6-4-12/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate?
methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate has a molecular weight of 385.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate is sourced from PubChem (CID 95797242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).