4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

C24H20N2O3 — CID 166777497

IUPAC4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESCOc1nccc2c1[C@]1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C24H20N2O3/c1-28-22-21-20(12-14-26-22)29-24(18-9-7-16(15-25)8-10-18)19(11-13-23(21,24)27)17-5-3-2-4-6-17/h2-10,12,14,19,27H,11,13H2,1H3/t19?,23-,24?/m1/s1
InChIKeyBRTPZIVNNCWBCT-PAHOBDAQSA-N
MW384.44 g/mol
LogP4.01
Rot. Bonds3

About 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 166777497) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID166777497
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESCOc1nccc2c1[C@]1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C24H20N2O3/c1-28-22-21-20(12-14-26-22)29-24(18-9-7-16(15-25)8-10-18)19(11-13-23(21,24)27)17-5-3-2-4-6-17/h2-10,12,14,19,27H,11,13H2,1H3/t19?,23-,24?/m1/s1
InChIKeyBRTPZIVNNCWBCT-PAHOBDAQSA-N
XLogP4.01
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 166777497) is 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is COc1nccc2c1[C@]1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is BRTPZIVNNCWBCT-PAHOBDAQSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-28-22-21-20(12-14-26-22)29-24(18-9-7-16(15-25)8-10-18)19(11-13-23(21,24)27)17-5-3-2-4-6-17/h2-10,12,14,19,27H,11,13H2,1H3/t19?,23-,24?/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is sourced from PubChem (CID 166777497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).