9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

C19H26BrNO2 — CID 71046530

IUPAC9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESCOc1cc(Br)c2c(c1C)C1(C=CC(O)CC1C)CCN(C)C2
InChIInChI=1S/C19H26BrNO2/c1-12-9-14(22)5-6-19(12)7-8-21(3)11-15-16(20)10-17(23-4)13(2)18(15)19/h5-6,10,12,14,22H,7-9,11H2,1-4H3
InChIKeyWNFFLJYOVJTNPB-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.80
Rot. Bonds1

About 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (PubChem CID 71046530) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.

Molecular Properties

Compound Name9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
PubChem CID71046530
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC Name9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESCOc1cc(Br)c2c(c1C)C1(C=CC(O)CC1C)CCN(C)C2
InChIInChI=1S/C19H26BrNO2/c1-12-9-14(22)5-6-19(12)7-8-21(3)11-15-16(20)10-17(23-4)13(2)18(15)19/h5-6,10,12,14,22H,7-9,11H2,1-4H3
InChIKeyWNFFLJYOVJTNPB-UHFFFAOYSA-N
XLogP3.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The IUPAC name of 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (CID 71046530) is 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.
What is the SMILES notation for 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The canonical SMILES for 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is COc1cc(Br)c2c(c1C)C1(C=CC(O)CC1C)CCN(C)C2.
What is the InChIKey of 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The InChIKey is WNFFLJYOVJTNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2/c1-12-9-14(22)5-6-19(12)7-8-21(3)11-15-16(20)10-17(23-4)13(2)18(15)19/h5-6,10,12,14,22H,7-9,11H2,1-4H3.
What are the key properties of 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol has a molecular weight of 380.33 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is sourced from PubChem (CID 71046530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).