(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C32H25NO3 — CID 122400118

IUPAC(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)O[C@]3(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C32H25NO3/c1-20-17-18-21(2)26(19-20)33-29(34)27-28(30(33)35)32(23-13-7-4-8-14-23)25-16-10-9-15-24(25)31(27,36-32)22-11-5-3-6-12-22/h3-19,27-28H,1-2H3/t27-,28+,31+,32-
InChIKeyFHCVROBLEQEHKV-COWFKMKXSA-N
MW471.56 g/mol
LogP5.64
Rot. Bonds3

About (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 122400118) has the molecular formula C32H25NO3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID122400118
Molecular FormulaC32H25NO3
Molecular Weight471.56 g/mol
Exact Mass471.18
IUPAC Name(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)O[C@]3(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C32H25NO3/c1-20-17-18-21(2)26(19-20)33-29(34)27-28(30(33)35)32(23-13-7-4-8-14-23)25-16-10-9-15-24(25)31(27,36-32)22-11-5-3-6-12-22/h3-19,27-28H,1-2H3/t27-,28+,31+,32-
InChIKeyFHCVROBLEQEHKV-COWFKMKXSA-N
XLogP5.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 122400118) is (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)O[C@]3(c3ccccc3)c3ccccc32)c1.
What is the InChIKey of (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is FHCVROBLEQEHKV-COWFKMKXSA-N. The full InChI is InChI=1S/C32H25NO3/c1-20-17-18-21(2)26(19-20)33-29(34)27-28(30(33)35)32(23-13-7-4-8-14-23)25-16-10-9-15-24(25)31(27,36-32)22-11-5-3-6-12-22/h3-19,27-28H,1-2H3/t27-,28+,31+,32-.
What are the key properties of (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 471.56 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 122400118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).