11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol

C19H20BrNO4 — CID 59787504

IUPAC11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol
SMILESCOC1=C2Oc3c(OC)cc(Br)c4c3C23CCN(C)C(C4)C3=CC1O
InChIInChI=1S/C19H20BrNO4/c1-21-5-4-19-10-7-13(22)16(24-3)18(19)25-17-14(23-2)8-11(20)9(15(17)19)6-12(10)21/h7-8,12-13,22H,4-6H2,1-3H3
InChIKeyIZICVNANNOXJBS-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.51
Rot. Bonds2

About 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol

11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol (PubChem CID 59787504) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol.

Molecular Properties

Compound Name11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol
PubChem CID59787504
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol
SMILESCOC1=C2Oc3c(OC)cc(Br)c4c3C23CCN(C)C(C4)C3=CC1O
InChIInChI=1S/C19H20BrNO4/c1-21-5-4-19-10-7-13(22)16(24-3)18(19)25-17-14(23-2)8-11(20)9(15(17)19)6-12(10)21/h7-8,12-13,22H,4-6H2,1-3H3
InChIKeyIZICVNANNOXJBS-UHFFFAOYSA-N
XLogP2.51
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol?
The IUPAC name of 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol (CID 59787504) is 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol.
What is the SMILES notation for 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol?
The canonical SMILES for 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol is COC1=C2Oc3c(OC)cc(Br)c4c3C23CCN(C)C(C4)C3=CC1O.
What is the InChIKey of 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol?
The InChIKey is IZICVNANNOXJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-21-5-4-19-10-7-13(22)16(24-3)18(19)25-17-14(23-2)8-11(20)9(15(17)19)6-12(10)21/h7-8,12-13,22H,4-6H2,1-3H3.
What are the key properties of 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol?
11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol has a molecular weight of 406.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol is sourced from PubChem (CID 59787504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).