methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate

C17H16BrFN2O3 — CID 59158330

IUPACmethyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
SMILESCOC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1NCCCO2
InChIInChI=1S/C17H16BrFN2O3/c1-23-17(22)14-13-15(24-8-2-7-20-13)12(16(18)21-14)9-10-3-5-11(19)6-4-10/h3-6,20H,2,7-9H2,1H3
InChIKeyFITYPEOMDVGKHC-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.56
Rot. Bonds3

About methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate

methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate (PubChem CID 59158330) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
PubChem CID59158330
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Namemethyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
SMILESCOC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1NCCCO2
InChIInChI=1S/C17H16BrFN2O3/c1-23-17(22)14-13-15(24-8-2-7-20-13)12(16(18)21-14)9-10-3-5-11(19)6-4-10/h3-6,20H,2,7-9H2,1H3
InChIKeyFITYPEOMDVGKHC-UHFFFAOYSA-N
XLogP3.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
The IUPAC name of methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate (CID 59158330) is methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate.
What is the SMILES notation for methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
The canonical SMILES for methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate is COC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1NCCCO2.
What is the InChIKey of methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
The InChIKey is FITYPEOMDVGKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c1-23-17(22)14-13-15(24-8-2-7-20-13)12(16(18)21-14)9-10-3-5-11(19)6-4-10/h3-6,20H,2,7-9H2,1H3.
What are the key properties of methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate has a molecular weight of 395.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate is sourced from PubChem (CID 59158330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).