(4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine

C12H14BrNO2 — CID 10085260

IUPAC(4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine
SMILESCOc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIInChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
InChIKeyCLZKGXPLDDUCQZ-RNFRBKRXSA-N
MW284.15 g/mol
LogP2.21
Rot. Bonds1

About (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine

(4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine (PubChem CID 10085260) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine.

Molecular Properties

Compound Name(4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine
PubChem CID10085260
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine
SMILESCOc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIInChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
InChIKeyCLZKGXPLDDUCQZ-RNFRBKRXSA-N
XLogP2.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine?
The IUPAC name of (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine (CID 10085260) is (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine.
What is the SMILES notation for (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine?
The canonical SMILES for (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine is COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2.
What is the InChIKey of (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine?
The InChIKey is CLZKGXPLDDUCQZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1.
What are the key properties of (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine?
(4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine has a molecular weight of 284.15 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-11-bromo-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-amine is sourced from PubChem (CID 10085260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).