propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C18H15FN4O2S — CID 3264774

IUPACpropan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn3nc(-c4cccc(F)c4)nc3c12
InChIInChI=1S/C18H15FN4O2S/c1-9(2)25-18(24)14-10(3)13-16-21-15(11-5-4-6-12(19)7-11)22-23(16)8-20-17(13)26-14/h4-9H,1-3H3
InChIKeyJOSGFDJIZPRGQV-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.02
Rot. Bonds3

About propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 3264774) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID3264774
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Namepropan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn3nc(-c4cccc(F)c4)nc3c12
InChIInChI=1S/C18H15FN4O2S/c1-9(2)25-18(24)14-10(3)13-16-21-15(11-5-4-6-12(19)7-11)22-23(16)8-20-17(13)26-14/h4-9H,1-3H3
InChIKeyJOSGFDJIZPRGQV-UHFFFAOYSA-N
XLogP4.02
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 3264774) is propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncn3nc(-c4cccc(F)c4)nc3c12.
What is the InChIKey of propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is JOSGFDJIZPRGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-9(2)25-18(24)14-10(3)13-16-21-15(11-5-4-6-12(19)7-11)22-23(16)8-20-17(13)26-14/h4-9H,1-3H3.
What are the key properties of propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 3264774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).