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

C20H21FN6O2S — CID 21083884

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

N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide (PubChem CID 21083884) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
• PubChem CID: 21083884
• Molecular Formula: C20H21FN6O2S
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.14
• IUPAC Name: N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
• SMILES: CC(=O)NC(C)c1cc(-c2nc3c(nc(NCCO)c4ncn(C)c43)s2)ccc1F
• InChI: InChI=1S/C20H21FN6O2S/c1-10(24-11(2)29)13-8-12(4-5-14(13)21)19-25-16-17-15(23-9-27(17)3)18(22-6-7-28)26-20(16)30-19/h4-5,8-10,28H,6-7H2,1-3H3,(H,22,26)(H,24,29)
• InChIKey: BGGZFNVLCQIPOY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide (CID 21083884) is N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide.

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

The canonical SMILES for N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1cc(-c2nc3c(nc(NCCO)c4ncn(C)c43)s2)ccc1F.

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

The InChIKey is BGGZFNVLCQIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-10(24-11(2)29)13-8-12(4-5-14(13)21)19-25-16-17-15(23-9-27(17)3)18(22-6-7-28)26-20(16)30-19/h4-5,8-10,28H,6-7H2,1-3H3,(H,22,26)(H,24,29).

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

N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-fluoro-5-[8-(2-hydroxyethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 21083884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).