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

C31H23NO3 — CID 122400121

IUPAC(1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H23NO3/c1-20-12-8-11-19-25(20)32-28(33)26-27(29(32)34)31(22-15-6-3-7-16-22)24-18-10-9-17-23(24)30(26,35-31)21-13-4-2-5-14-21/h2-19,26-27H,1H3/t26-,27+,30+,31-
InChIKeyITLSSJQRPFUSPN-AKAXLSRLSA-N
MW457.53 g/mol
LogP5.33
Rot. Bonds3

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

(1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 122400121) has the molecular formula C31H23NO3 and a molecular weight of 457.53 g/mol. Its IUPAC name is (1S,8R,9R,13S)-11-(2-methylphenyl)-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(1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID122400121
Molecular FormulaC31H23NO3
Molecular Weight457.53 g/mol
Exact Mass457.17
IUPAC Name(1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H23NO3/c1-20-12-8-11-19-25(20)32-28(33)26-27(29(32)34)31(22-15-6-3-7-16-22)24-18-10-9-17-23(24)30(26,35-31)21-13-4-2-5-14-21/h2-19,26-27H,1H3/t26-,27+,30+,31-
InChIKeyITLSSJQRPFUSPN-AKAXLSRLSA-N
XLogP5.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,13S)-11-(2-methylphenyl)-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 (1S,8R,9R,13S)-11-(2-methylphenyl)-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 (1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 122400121) is (1S,8R,9R,13S)-11-(2-methylphenyl)-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 (1S,8R,9R,13S)-11-(2-methylphenyl)-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 (1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1S,8R,9R,13S)-11-(2-methylphenyl)-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 ITLSSJQRPFUSPN-AKAXLSRLSA-N. The full InChI is InChI=1S/C31H23NO3/c1-20-12-8-11-19-25(20)32-28(33)26-27(29(32)34)31(22-15-6-3-7-16-22)24-18-10-9-17-23(24)30(26,35-31)21-13-4-2-5-14-21/h2-19,26-27H,1H3/t26-,27+,30+,31-.
What are the key properties of (1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1S,8R,9R,13S)-11-(2-methylphenyl)-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 457.53 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,13S)-11-(2-methylphenyl)-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 122400121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).