7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C21H23FN4S — CID 171071305

IUPAC7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(C(C)C)c(F)c1)=NC(C)c1nnc(C)n1-2
InChIInChI=1S/C21H23FN4S/c1-10(2)16-8-7-15(9-17(16)22)19-18-11(3)13(5)27-21(18)26-14(6)24-25-20(26)12(4)23-19/h7-10,12H,1-6H3
InChIKeyAFAVMQKJARCXCH-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.43
Rot. Bonds2

About 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171071305) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID171071305
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(C(C)C)c(F)c1)=NC(C)c1nnc(C)n1-2
InChIInChI=1S/C21H23FN4S/c1-10(2)16-8-7-15(9-17(16)22)19-18-11(3)13(5)27-21(18)26-14(6)24-25-20(26)12(4)23-19/h7-10,12H,1-6H3
InChIKeyAFAVMQKJARCXCH-UHFFFAOYSA-N
XLogP5.43
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171071305) is 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(C(C)C)c(F)c1)=NC(C)c1nnc(C)n1-2.
What is the InChIKey of 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is AFAVMQKJARCXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c1-10(2)16-8-7-15(9-17(16)22)19-18-11(3)13(5)27-21(18)26-14(6)24-25-20(26)12(4)23-19/h7-10,12H,1-6H3.
What are the key properties of 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 382.51 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-propan-2-ylphenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171071305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).