6,8-dibromo-7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one

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Basic information

CAS: 521937-08-6
Standard SMILES: O=C1NCCCc2c1oc1cc(Br)c(O)c(Br)c21
InChIKey: AJBFRFDRURUSAE-UHFFFAOYSA-N
Molecular formula: C12H9Br2NO3
Average molar mass: 375.01 g/mol
Monoisotopic mass: 372.89492

Names & identifiers

Preferred name: 6,8-dibromo-7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one
IUPAC: 6,8-dibromo-7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one

Names & synonyms

MLS0000433456,8-dibromo-7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one521937-08-6SMR0000199646,8-Dibromo-7-hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-oneML044 AnalogMLS001365024CHEMBL1602731BDBM68481cid_1504045DTXSID601149798HMS2402N21

Show more names

STK7762176,8-dibromo-7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-oneAKOS001694714SR-01000112895SR-01000112895-16,8-dibromo-7-hydroxy-2,3,4,5-tetrahydrobenzofur[2,3-c]azepin-1-one6,8-dibromo-7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one6,8-bis(bromanyl)-7-oxidanyl-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one

Database identifiers

CAS: 521937-08-6
PubChem CID: 1504045
DTXSID: DTXSID601149798
ChEMBL: CHEMBL1602731

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 62.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 354

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Compound notes

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