9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol

C17H22BrNO3 — CID 143631529

IUPAC9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
SMILESCOc1cc(Br)c2c(c1O)C1(C=CC(O)CC1C)CCNC2
InChIInChI=1S/C17H22BrNO3/c1-10-7-11(20)3-4-17(10)5-6-19-9-12-13(18)8-14(22-2)16(21)15(12)17/h3-4,8,10-11,19-21H,5-7,9H2,1-2H3
InChIKeySPDULKARPHMKNK-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.85
Rot. Bonds1

About 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol

9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol (PubChem CID 143631529) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol.

Molecular Properties

Compound Name9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
PubChem CID143631529
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
SMILESCOc1cc(Br)c2c(c1O)C1(C=CC(O)CC1C)CCNC2
InChIInChI=1S/C17H22BrNO3/c1-10-7-11(20)3-4-17(10)5-6-19-9-12-13(18)8-14(22-2)16(21)15(12)17/h3-4,8,10-11,19-21H,5-7,9H2,1-2H3
InChIKeySPDULKARPHMKNK-UHFFFAOYSA-N
XLogP2.85
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
The IUPAC name of 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol (CID 143631529) is 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol.
What is the SMILES notation for 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
The canonical SMILES for 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol is COc1cc(Br)c2c(c1O)C1(C=CC(O)CC1C)CCNC2.
What is the InChIKey of 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
The InChIKey is SPDULKARPHMKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-10-7-11(20)3-4-17(10)5-6-19-9-12-13(18)8-14(22-2)16(21)15(12)17/h3-4,8,10-11,19-21H,5-7,9H2,1-2H3.
What are the key properties of 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol has a molecular weight of 368.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-methoxy-5'-methylspiro[1,2,3,4-tetrahydro-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol is sourced from PubChem (CID 143631529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).