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

C16H17FN2O3 — CID 118878481

IUPACmethyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)cc2)n2c1CCO[C@H](C)C2
InChIInChI=1S/C16H17FN2O3/c1-10-9-19-13(7-8-22-10)14(16(20)21-2)18-15(19)11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m1/s1
InChIKeySLURTETWQOUZEC-SNVBAGLBSA-N
MW304.32 g/mol
LogP2.44
Rot. Bonds2

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

methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (PubChem CID 118878481) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
PubChem CID118878481
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Namemethyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)cc2)n2c1CCO[C@H](C)C2
InChIInChI=1S/C16H17FN2O3/c1-10-9-19-13(7-8-22-10)14(16(20)21-2)18-15(19)11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m1/s1
InChIKeySLURTETWQOUZEC-SNVBAGLBSA-N
XLogP2.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The IUPAC name of methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (CID 118878481) is methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.
What is the SMILES notation for methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The canonical SMILES for methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is COC(=O)c1nc(-c2ccc(F)cc2)n2c1CCO[C@H](C)C2.
What is the InChIKey of methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The InChIKey is SLURTETWQOUZEC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-10-9-19-13(7-8-22-10)14(16(20)21-2)18-15(19)11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is sourced from PubChem (CID 118878481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).