5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)

C23H26F7N3O5 — CID 155827722

About 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)

5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827722) has the molecular formula C23H26F7N3O5 and a molecular weight of 557.46 g/mol. Its IUPAC name is 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827722
• Molecular Formula: C23H26F7N3O5
• Molecular Weight: 557.46 g/mol
• Exact Mass: 557.18
• IUPAC Name: 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1cc(CN2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)ccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24FN3O.2C2HF3O2/c20-17-4-3-15(9-16(17)10-21)11-22-6-5-19-18(13-22)23(7-8-24-19)12-14-1-2-14;2*3-2(4,5)1(6)7/h3-4,9,14,18-19H,1-2,5-8,11-13H2;2*(H,6,7)/t18-,19-;;/m0../s1
• InChIKey: MMKYTKCYNOFGFL-JYRWABTFSA-N
• XLogP: 3.65
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155827722) is 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cc(CN2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)ccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MMKYTKCYNOFGFL-JYRWABTFSA-N. The full InChI is InChI=1S/C19H24FN3O.2C2HF3O2/c20-17-4-3-15(9-16(17)10-21)11-22-6-5-19-18(13-22)23(7-8-24-19)12-14-1-2-14;2*3-2(4,5)1(6)7/h3-4,9,14,18-19H,1-2,5-8,11-13H2;2*(H,6,7)/t18-,19-;;/m0../s1.

What are the key properties of 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)?

5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).