4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C22H18FN5OS — CID 21083923

About 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 21083923) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• PubChem CID: 21083923
• Molecular Formula: C22H18FN5OS
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.12
• IUPAC Name: 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• SMILES: COc1ccc(CNc2nc3sc(-c4ccc(F)cc4)nc3c3c2ncn3C)cc1
• InChI: InChI=1S/C22H18FN5OS/c1-28-12-25-17-19(28)18-22(30-21(26-18)14-5-7-15(23)8-6-14)27-20(17)24-11-13-3-9-16(29-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,24,27)
• InChIKey: CRQLHNAZJDKJKB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The IUPAC name of 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 21083923) is 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The canonical SMILES for 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is COc1ccc(CNc2nc3sc(-c4ccc(F)cc4)nc3c3c2ncn3C)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The InChIKey is CRQLHNAZJDKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c1-28-12-25-17-19(28)18-22(30-21(26-18)14-5-7-15(23)8-6-14)27-20(17)24-11-13-3-9-16(29-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,24,27).

What are the key properties of 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 419.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 21083923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).