N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide

C18H17FN6OS — CID 21083893

About N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide

N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide (PubChem CID 21083893) has the molecular formula C18H17FN6OS and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide
• PubChem CID: 21083893
• Molecular Formula: C18H17FN6OS
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.12
• IUPAC Name: N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide
• SMILES: CNc1nc2sc(-c3ccc(F)c(CNC(C)=O)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C18H17FN6OS/c1-9(26)21-7-11-6-10(4-5-12(11)19)17-23-14-15-13(22-8-25(15)3)16(20-2)24-18(14)27-17/h4-6,8H,7H2,1-3H3,(H,20,24)(H,21,26)
• InChIKey: OVRYPMYUYZDOTH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?

The IUPAC name of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide (CID 21083893) is N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide is CNc1nc2sc(-c3ccc(F)c(CNC(C)=O)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?

The InChIKey is OVRYPMYUYZDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6OS/c1-9(26)21-7-11-6-10(4-5-12(11)19)17-23-14-15-13(22-8-25(15)3)16(20-2)24-18(14)27-17/h4-6,8H,7H2,1-3H3,(H,20,24)(H,21,26).

What are the key properties of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?

N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide has a molecular weight of 384.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 21083893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).