methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate

C15H17Br2NO4 — CID 10296646

IUPACmethyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate
SMILESCCN1C(=O)C(Br)(C(=O)OC)CCc2cc(Br)c(OC)cc21
InChIInChI=1S/C15H17Br2NO4/c1-4-18-11-8-12(21-2)10(16)7-9(11)5-6-15(17,13(18)19)14(20)22-3/h7-8H,4-6H2,1-3H3
InChIKeyOAEIGDNCQPZDLB-UHFFFAOYSA-N
MW435.11 g/mol
LogP3.06
Rot. Bonds3

About methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate

methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate (PubChem CID 10296646) has the molecular formula C15H17Br2NO4 and a molecular weight of 435.11 g/mol. Its IUPAC name is methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate
PubChem CID10296646
Molecular FormulaC15H17Br2NO4
Molecular Weight435.11 g/mol
Exact Mass432.95
IUPAC Namemethyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate
SMILESCCN1C(=O)C(Br)(C(=O)OC)CCc2cc(Br)c(OC)cc21
InChIInChI=1S/C15H17Br2NO4/c1-4-18-11-8-12(21-2)10(16)7-9(11)5-6-15(17,13(18)19)14(20)22-3/h7-8H,4-6H2,1-3H3
InChIKeyOAEIGDNCQPZDLB-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate?
The IUPAC name of methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate (CID 10296646) is methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate is CCN1C(=O)C(Br)(C(=O)OC)CCc2cc(Br)c(OC)cc21.
What is the InChIKey of methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate?
The InChIKey is OAEIGDNCQPZDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO4/c1-4-18-11-8-12(21-2)10(16)7-9(11)5-6-15(17,13(18)19)14(20)22-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate?
methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate has a molecular weight of 435.11 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dibromo-1-ethyl-8-methoxy-2-oxo-4,5-dihydro-1-benzazepine-3-carboxylate is sourced from PubChem (CID 10296646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).