(9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide

C37H36F8N4O6 — CID 162543709

About (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide

(9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide (PubChem CID 162543709) has the molecular formula C37H36F8N4O6 and a molecular weight of 784.70 g/mol. Its IUPAC name is (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide.

Molecular Properties

• Compound Name: (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide
• PubChem CID: 162543709
• Molecular Formula: C37H36F8N4O6
• Molecular Weight: 784.70 g/mol
• Exact Mass: 784.25
• IUPAC Name: (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide
• SMILES: C[C@]12CCCN1CC(Cc1ccc(OCCN3CCOCC3)c(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)nc1-c1ccccc1OC(F)(F)F)=C2O
• InChI: InChI=1S/C37H36F8N4O6/c1-35-11-4-12-49(35)20-22(19-21-7-9-26(30(39)29(21)38)54-18-15-48-13-16-53-17-14-48)32(50)28(33(35)51)34(52)46-24-8-10-27(36(40,41)42)47-31(24)23-5-2-3-6-25(23)55-37(43,44)45/h2-3,5-10,22,51H,4,11-20H2,1H3,(H,46,52)/t22?,35-/m1/s1
• InChIKey: NRTNIHAPJPXLRU-BPFCZAMZSA-N
• XLogP: 6.70
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide?

The IUPAC name of (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide (CID 162543709) is (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide.

What is the SMILES notation for (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide?

The canonical SMILES for (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide is C[C@]12CCCN1CC(Cc1ccc(OCCN3CCOCC3)c(F)c1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)nc1-c1ccccc1OC(F)(F)F)=C2O.

What is the InChIKey of (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide?

The InChIKey is NRTNIHAPJPXLRU-BPFCZAMZSA-N. The full InChI is InChI=1S/C37H36F8N4O6/c1-35-11-4-12-49(35)20-22(19-21-7-9-26(30(39)29(21)38)54-18-15-48-13-16-53-17-14-48)32(50)28(33(35)51)34(52)46-24-8-10-27(36(40,41)42)47-31(24)23-5-2-3-6-25(23)55-37(43,44)45/h2-3,5-10,22,51H,4,11-20H2,1H3,(H,46,52)/t22?,35-/m1/s1.

What are the key properties of (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide?

(9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide has a molecular weight of 784.70 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9aR)-6-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-9-hydroxy-9a-methyl-7-oxo-N-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-3-pyridinyl]-2,3,5,6-tetrahydro-1H-pyrrolo[1,2-a]azepine-8-carboxamide is sourced from PubChem (CID 162543709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).