methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate

C19H21FN2O3 — CID 69310281

IUPACmethyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)COCCN2
InChIInChI=1S/C19H21FN2O3/c1-11(2)17-16(19(23)24-3)15(12-4-6-13(20)7-5-12)14-10-25-9-8-21-18(14)22-17/h4-7,11H,8-10H2,1-3H3,(H,21,22)
InChIKeyXYCQJQYYQQHELV-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.74
Rot. Bonds3

About methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate

methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate (PubChem CID 69310281) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate
PubChem CID69310281
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namemethyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)COCCN2
InChIInChI=1S/C19H21FN2O3/c1-11(2)17-16(19(23)24-3)15(12-4-6-13(20)7-5-12)14-10-25-9-8-21-18(14)22-17/h4-7,11H,8-10H2,1-3H3,(H,21,22)
InChIKeyXYCQJQYYQQHELV-UHFFFAOYSA-N
XLogP3.74
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate (CID 69310281) is methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate is COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)COCCN2.
What is the InChIKey of methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate?
The InChIKey is XYCQJQYYQQHELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-11(2)17-16(19(23)24-3)15(12-4-6-13(20)7-5-12)14-10-25-9-8-21-18(14)22-17/h4-7,11H,8-10H2,1-3H3,(H,21,22).
What are the key properties of methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate?
methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate is sourced from PubChem (CID 69310281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).