(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

C28H23N3O3 — CID 92845251

IUPAC(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)n(-c4ccccc4)c(C)c32)cc1
InChIInChI=1S/C28H23N3O3/c1-16-24-23(32)14-13-21-26(18-9-11-20(33-3)12-10-18)22(15-29)28(30)34-27(21)25(24)17(2)31(16)19-7-5-4-6-8-19/h4-14,26H,30H2,1-3H3/t26-/m1/s1
InChIKeyOKLMUNKLJAZAPK-AREMUKBSSA-N
MW449.51 g/mol
LogP4.83
Rot. Bonds3

About (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile (PubChem CID 92845251) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
PubChem CID92845251
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)n(-c4ccccc4)c(C)c32)cc1
InChIInChI=1S/C28H23N3O3/c1-16-24-23(32)14-13-21-26(18-9-11-20(33-3)12-10-18)22(15-29)28(30)34-27(21)25(24)17(2)31(16)19-7-5-4-6-8-19/h4-14,26H,30H2,1-3H3/t26-/m1/s1
InChIKeyOKLMUNKLJAZAPK-AREMUKBSSA-N
XLogP4.83
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 3587226
(4R)-2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611122
2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 14168965
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
2-amino-9-methyl-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 170836279
2-amino-4-(4-methoxyphenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 138454648
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508

Frequently Asked Questions

What is the IUPAC name of (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The IUPAC name of (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile (CID 92845251) is (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile.
What is the SMILES notation for (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The canonical SMILES for (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)n(-c4ccccc4)c(C)c32)cc1.
What is the InChIKey of (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The InChIKey is OKLMUNKLJAZAPK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-16-24-23(32)14-13-21-26(18-9-11-20(33-3)12-10-18)22(15-29)28(30)34-27(21)25(24)17(2)31(16)19-7-5-4-6-8-19/h4-14,26H,30H2,1-3H3/t26-/m1/s1.
What are the key properties of (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile is sourced from PubChem (CID 92845251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).