methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate

C17H18ClFN2O4 — CID 90354400

IUPACmethyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2)n2c1CCOC(CF)C2
InChIInChI=1S/C17H18ClFN2O4/c1-23-14-7-10(3-4-12(14)18)16-20-15(17(22)24-2)13-5-6-25-11(8-19)9-21(13)16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyLTQOJPHFBBPLDT-UHFFFAOYSA-N
MW368.79 g/mol
LogP2.91
Rot. Bonds4

About methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate

methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (PubChem CID 90354400) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
PubChem CID90354400
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Namemethyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2)n2c1CCOC(CF)C2
InChIInChI=1S/C17H18ClFN2O4/c1-23-14-7-10(3-4-12(14)18)16-20-15(17(22)24-2)13-5-6-25-11(8-19)9-21(13)16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyLTQOJPHFBBPLDT-UHFFFAOYSA-N
XLogP2.91
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The IUPAC name of methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (CID 90354400) is methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2)n2c1CCOC(CF)C2.
What is the InChIKey of methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The InChIKey is LTQOJPHFBBPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-23-14-7-10(3-4-12(14)18)16-20-15(17(22)24-2)13-5-6-25-11(8-19)9-21(13)16/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate has a molecular weight of 368.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is sourced from PubChem (CID 90354400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).