[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C24H28ClF3N4O3 — CID 90460407

About [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460407) has the molecular formula C24H28ClF3N4O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 90460407
• Molecular Formula: C24H28ClF3N4O3
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.18
• IUPAC Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: O=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(C3CN4CCCC[C@@H]4CO3)cc2C1
• InChI: InChI=1S/C24H28ClF3N4O3/c25-18-9-16(8-17(10-18)24(26,27)28)14-35-23(33)31-6-3-7-32-20(12-31)11-21(29-32)22-13-30-5-2-1-4-19(30)15-34-22/h8-11,19,22H,1-7,12-15H2/t19-,22?/m1/s1
• InChIKey: PXOPEJGIJFWNQA-LCQOSCCDSA-N
• XLogP: 5.02
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460407) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(C3CN4CCCC[C@@H]4CO3)cc2C1.

What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is PXOPEJGIJFWNQA-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H28ClF3N4O3/c25-18-9-16(8-17(10-18)24(26,27)28)14-35-23(33)31-6-3-7-32-20(12-31)11-21(29-32)22-13-30-5-2-1-4-19(30)15-34-22/h8-11,19,22H,1-7,12-15H2/t19-,22?/m1/s1.

What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 512.96 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).