(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene

C21H19NO3 — CID 138982450

IUPAC(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
SMILESCC1(C)Oc2onc(-c3ccccc3)c2[C@H]2c3ccccc3OC[C@@H]21
InChIInChI=1S/C21H19NO3/c1-21(2)15-12-23-16-11-7-6-10-14(16)17(15)18-19(22-25-20(18)24-21)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3/t15-,17-/m0/s1
InChIKeyZGWWRHBICZIJOA-RDJZCZTQSA-N
MW333.39 g/mol
LogP4.65
Rot. Bonds1

About (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene

(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene (PubChem CID 138982450) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene.

Molecular Properties

Compound Name(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
PubChem CID138982450
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
SMILESCC1(C)Oc2onc(-c3ccccc3)c2[C@H]2c3ccccc3OC[C@@H]21
InChIInChI=1S/C21H19NO3/c1-21(2)15-12-23-16-11-7-6-10-14(16)17(15)18-19(22-25-20(18)24-21)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3/t15-,17-/m0/s1
InChIKeyZGWWRHBICZIJOA-RDJZCZTQSA-N
XLogP4.65
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene?
The IUPAC name of (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene (CID 138982450) is (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene.
What is the SMILES notation for (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene?
The canonical SMILES for (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene is CC1(C)Oc2onc(-c3ccccc3)c2[C@H]2c3ccccc3OC[C@@H]21.
What is the InChIKey of (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene?
The InChIKey is ZGWWRHBICZIJOA-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H19NO3/c1-21(2)15-12-23-16-11-7-6-10-14(16)17(15)18-19(22-25-20(18)24-21)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene?
(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene has a molecular weight of 333.39 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene is sourced from PubChem (CID 138982450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).