ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C19H18FN3O3S — CID 2816652

IUPACethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1
InChIInChI=1S/C19H18FN3O3S/c1-2-26-19(25)22-8-7-14-15(10-22)27-17-16(14)18(24)23(11-21-17)9-12-3-5-13(20)6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyUQERUGCKQIWJLT-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.16
Rot. Bonds3

About ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 2816652) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID2816652
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Nameethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1
InChIInChI=1S/C19H18FN3O3S/c1-2-26-19(25)22-8-7-14-15(10-22)27-17-16(14)18(24)23(11-21-17)9-12-3-5-13(20)6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyUQERUGCKQIWJLT-UHFFFAOYSA-N
XLogP3.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 2816652) is ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is CCOC(=O)N1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is UQERUGCKQIWJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-2-26-19(25)22-8-7-14-15(10-22)27-17-16(14)18(24)23(11-21-17)9-12-3-5-13(20)6-4-12/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 2816652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).