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

C20H18FN3O4S — CID 7583429

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C20H18FN3O4S/c1-11-16-18(23-14-3-2-8-24(14)19(16)26)29-17(11)20(27)28-10-15(25)22-9-12-4-6-13(21)7-5-12/h4-7H,2-3,8-10H2,1H3,(H,22,25)
InChIKeyZHCPPSXUOJTANA-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.32
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583429) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID7583429
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C20H18FN3O4S/c1-11-16-18(23-14-3-2-8-24(14)19(16)26)29-17(11)20(27)28-10-15(25)22-9-12-4-6-13(21)7-5-12/h4-7H,2-3,8-10H2,1H3,(H,22,25)
InChIKeyZHCPPSXUOJTANA-UHFFFAOYSA-N
XLogP2.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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 [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583429) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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 [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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 [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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 ZHCPPSXUOJTANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-11-16-18(23-14-3-2-8-24(14)19(16)26)29-17(11)20(27)28-10-15(25)22-9-12-4-6-13(21)7-5-12/h4-7H,2-3,8-10H2,1H3,(H,22,25).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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 415.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 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 7583429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).