(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

C23H20BrNO3 — CID 145318655

IUPAC(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1[C@]1(O)CCC(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C23H20BrNO3/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16/h2-10,13-14,18,26H,11-12H2,1H3/t18?,22-,23+/m1/s1
InChIKeyIBGGFTDVGWVISK-ZPUYXXQXSA-N
MW438.32 g/mol
LogP4.91
Rot. Bonds3

About (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 145318655) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

Compound Name(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID145318655
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1[C@]1(O)CCC(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C23H20BrNO3/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16/h2-10,13-14,18,26H,11-12H2,1H3/t18?,22-,23+/m1/s1
InChIKeyIBGGFTDVGWVISK-ZPUYXXQXSA-N
XLogP4.91
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The IUPAC name of (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 145318655) is (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.
What is the SMILES notation for (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The canonical SMILES for (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1cncc2c1[C@]1(O)CCC(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is IBGGFTDVGWVISK-ZPUYXXQXSA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16/h2-10,13-14,18,26H,11-12H2,1H3/t18?,22-,23+/m1/s1.
What are the key properties of (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 438.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 145318655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).