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

C13H19FN2O3 — CID 162230934

IUPACmethyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCCC(F)[C@@H]1Cn2c(C)nc(C(=O)OC)c2CCO1
InChIInChI=1S/C13H19FN2O3/c1-4-9(14)11-7-16-8(2)15-12(13(17)18-3)10(16)5-6-19-11/h9,11H,4-7H2,1-3H3/t9?,11-/m0/s1
InChIKeyZVKMOFLCXMNFOZ-UMJHXOGRSA-N
MW270.30 g/mol
LogP1.67
Rot. Bonds3

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

methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (PubChem CID 162230934) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
PubChem CID162230934
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Namemethyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCCC(F)[C@@H]1Cn2c(C)nc(C(=O)OC)c2CCO1
InChIInChI=1S/C13H19FN2O3/c1-4-9(14)11-7-16-8(2)15-12(13(17)18-3)10(16)5-6-19-11/h9,11H,4-7H2,1-3H3/t9?,11-/m0/s1
InChIKeyZVKMOFLCXMNFOZ-UMJHXOGRSA-N
XLogP1.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The IUPAC name of methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (CID 162230934) is methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.
What is the SMILES notation for methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The canonical SMILES for methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is CCC(F)[C@@H]1Cn2c(C)nc(C(=O)OC)c2CCO1.
What is the InChIKey of methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The InChIKey is ZVKMOFLCXMNFOZ-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-4-9(14)11-7-16-8(2)15-12(13(17)18-3)10(16)5-6-19-11/h9,11H,4-7H2,1-3H3/t9?,11-/m0/s1.
What are the key properties of methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate has a molecular weight of 270.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(1-fluoropropyl)-3-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is sourced from PubChem (CID 162230934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).