(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine

C20H17F6N3O2 — CID 143456387

IUPAC(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine
SMILES[H]/N=C1\CO[C@H](c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C20H17F6N3O2/c1-10-12(4-3-5-15(10)30-2)17-13-8-11(19(21,22)23)6-7-14(13)29(16(27)9-31-17)18(28)20(24,25)26/h3-8,17,27-28H,9H2,1-2H3/b27-16+,28-18+/t17-/m1/s1
InChIKeyQBCXASCEVHPYLW-WOEWRWMISA-N
MW445.36 g/mol
LogP5.47
Rot. Bonds2

About (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine

(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine (PubChem CID 143456387) has the molecular formula C20H17F6N3O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine.

Molecular Properties

Compound Name(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine
PubChem CID143456387
Molecular FormulaC20H17F6N3O2
Molecular Weight445.36 g/mol
Exact Mass445.12
IUPAC Name(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine
SMILES[H]/N=C1\CO[C@H](c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C20H17F6N3O2/c1-10-12(4-3-5-15(10)30-2)17-13-8-11(19(21,22)23)6-7-14(13)29(16(27)9-31-17)18(28)20(24,25)26/h3-8,17,27-28H,9H2,1-2H3/b27-16+,28-18+/t17-/m1/s1
InChIKeyQBCXASCEVHPYLW-WOEWRWMISA-N
XLogP5.47
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine?
The IUPAC name of (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine (CID 143456387) is (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine.
What is the SMILES notation for (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine?
The canonical SMILES for (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine is [H]/N=C1\CO[C@H](c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine?
The InChIKey is QBCXASCEVHPYLW-WOEWRWMISA-N. The full InChI is InChI=1S/C20H17F6N3O2/c1-10-12(4-3-5-15(10)30-2)17-13-8-11(19(21,22)23)6-7-14(13)29(16(27)9-31-17)18(28)20(24,25)26/h3-8,17,27-28H,9H2,1-2H3/b27-16+,28-18+/t17-/m1/s1.
What are the key properties of (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine?
(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine has a molecular weight of 445.36 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine is sourced from PubChem (CID 143456387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).