2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde

C19H23F2N3O2 — CID 173145361

About 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde

2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde (PubChem CID 173145361) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde
• PubChem CID: 173145361
• Molecular Formula: C19H23F2N3O2
• Molecular Weight: 363.41 g/mol
• Exact Mass: 363.18
• IUPAC Name: 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde
• SMILES: COC(C)(C)c1nnc2n1C[C@@H](c1cccc(F)c1F)CC[C@@H]2CC=O
• InChI: InChI=1S/C19H23F2N3O2/c1-19(2,26-3)18-23-22-17-12(9-10-25)7-8-13(11-24(17)18)14-5-4-6-15(20)16(14)21/h4-6,10,12-13H,7-9,11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: HBVOGOOATICUSN-OLZOCXBDSA-N
• XLogP: 3.69
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.41
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde?

The IUPAC name of 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde (CID 173145361) is 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde.

What is the SMILES notation for 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde?

The canonical SMILES for 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde is COC(C)(C)c1nnc2n1C[C@@H](c1cccc(F)c1F)CC[C@@H]2CC=O.

What is the InChIKey of 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde?

The InChIKey is HBVOGOOATICUSN-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-19(2,26-3)18-23-22-17-12(9-10-25)7-8-13(11-24(17)18)14-5-4-6-15(20)16(14)21/h4-6,10,12-13H,7-9,11H2,1-3H3/t12-,13+/m1/s1.

What are the key properties of 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde?

2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde has a molecular weight of 363.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde is sourced from PubChem (CID 173145361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).