methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate

C18H19F3N2O5 — CID 90354897

IUPACmethyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(OC(F)(F)F)c(OC)c2)n2c1CCO[C@H](C)C2
InChIInChI=1S/C18H19F3N2O5/c1-10-9-23-12(6-7-27-10)15(17(24)26-3)22-16(23)11-4-5-13(14(8-11)25-2)28-18(19,20)21/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyVASJLCKOXZUOFZ-SNVBAGLBSA-N
MW400.35 g/mol
LogP3.21
Rot. Bonds4

About methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate

methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (PubChem CID 90354897) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
PubChem CID90354897
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Namemethyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(OC(F)(F)F)c(OC)c2)n2c1CCO[C@H](C)C2
InChIInChI=1S/C18H19F3N2O5/c1-10-9-23-12(6-7-27-10)15(17(24)26-3)22-16(23)11-4-5-13(14(8-11)25-2)28-18(19,20)21/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyVASJLCKOXZUOFZ-SNVBAGLBSA-N
XLogP3.21
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The IUPAC name of methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (CID 90354897) is methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.
What is the SMILES notation for methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The canonical SMILES for methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is COC(=O)c1nc(-c2ccc(OC(F)(F)F)c(OC)c2)n2c1CCO[C@H](C)C2.
What is the InChIKey of methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The InChIKey is VASJLCKOXZUOFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c1-10-9-23-12(6-7-27-10)15(17(24)26-3)22-16(23)11-4-5-13(14(8-11)25-2)28-18(19,20)21/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate has a molecular weight of 400.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is sourced from PubChem (CID 90354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).