[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate

C24H21ClF3NO4 — CID 166802736

About [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate

[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate (PubChem CID 166802736) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate
• PubChem CID: 166802736
• Molecular Formula: C24H21ClF3NO4
• Molecular Weight: 479.88 g/mol
• Exact Mass: 479.11
• IUPAC Name: [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate
• SMILES: COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)c(C(F)(F)F)c4)C=C[C@@]31CCN2C
• InChI: InChI=1S/C24H21ClF3NO4/c1-29-10-9-23-8-7-14(12-19(23)33-21-18(31-2)6-5-17(29)20(21)23)32-22(30)13-3-4-16(25)15(11-13)24(26,27)28/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1
• InChIKey: NAHBFZNXOOLZLW-BIZKTGEDSA-N
• XLogP: 5.39
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.88
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate?

The IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate (CID 166802736) is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate.

What is the SMILES notation for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate?

The canonical SMILES for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)c(C(F)(F)F)c4)C=C[C@@]31CCN2C.

What is the InChIKey of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate?

The InChIKey is NAHBFZNXOOLZLW-BIZKTGEDSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-29-10-9-23-8-7-14(12-19(23)33-21-18(31-2)6-5-17(29)20(21)23)32-22(30)13-3-4-16(25)15(11-13)24(26,27)28/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1.

What are the key properties of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate?

[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate has a molecular weight of 479.88 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 166802736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).