methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate

C24H24FN3O2S — CID 58992778

IUPACmethyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1nc(SC)ncc1-2
InChIInChI=1S/C24H24FN3O2S/c1-13(2)21-20(23(29)30-3)19(14-8-10-15(25)11-9-14)16-6-5-7-18-17(22(16)28-21)12-26-24(27-18)31-4/h8-13H,5-7H2,1-4H3
InChIKeyCCIGKJZSEWYQDG-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.47
Rot. Bonds4

About methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate

methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate (PubChem CID 58992778) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
PubChem CID58992778
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Namemethyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1nc(SC)ncc1-2
InChIInChI=1S/C24H24FN3O2S/c1-13(2)21-20(23(29)30-3)19(14-8-10-15(25)11-9-14)16-6-5-7-18-17(22(16)28-21)12-26-24(27-18)31-4/h8-13H,5-7H2,1-4H3
InChIKeyCCIGKJZSEWYQDG-UHFFFAOYSA-N
XLogP5.47
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate (CID 58992778) is methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate is COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1nc(SC)ncc1-2.
What is the InChIKey of methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
The InChIKey is CCIGKJZSEWYQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-13(2)21-20(23(29)30-3)19(14-8-10-15(25)11-9-14)16-6-5-7-18-17(22(16)28-21)12-26-24(27-18)31-4/h8-13H,5-7H2,1-4H3.
What are the key properties of methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate?
methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 58992778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).