methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate

C19H17FN2O3S — CID 23913584

IUPACmethyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCC1
InChIInChI=1S/C19H17FN2O3S/c1-25-16(24)10-22-15(23)9-21-18(11-5-7-12(20)8-6-11)17-13-3-2-4-14(13)26-19(17)22/h5-8H,2-4,9-10H2,1H3
InChIKeyHTAFJDSBNIDFTF-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate

methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate (PubChem CID 23913584) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate
PubChem CID23913584
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCC1
InChIInChI=1S/C19H17FN2O3S/c1-25-16(24)10-22-15(23)9-21-18(11-5-7-12(20)8-6-11)17-13-3-2-4-14(13)26-19(17)22/h5-8H,2-4,9-10H2,1H3
InChIKeyHTAFJDSBNIDFTF-UHFFFAOYSA-N
XLogP2.73
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate?
The IUPAC name of methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate (CID 23913584) is methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate.
What is the SMILES notation for methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate?
The canonical SMILES for methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate is COC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCC1.
What is the InChIKey of methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate?
The InChIKey is HTAFJDSBNIDFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-25-16(24)10-22-15(23)9-21-18(11-5-7-12(20)8-6-11)17-13-3-2-4-14(13)26-19(17)22/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate?
methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[13-(4-fluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetate is sourced from PubChem (CID 23913584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).