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

C31H22FNO3 — CID 122400117

IUPAC(1R,8S,9S,13R)-11-(5-fluoro-2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccc(F)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H22FNO3/c1-19-16-17-22(32)18-25(19)33-28(34)26-27(29(33)35)31(21-12-6-3-7-13-21)24-15-9-8-14-23(24)30(26,36-31)20-10-4-2-5-11-20/h2-18,26-27H,1H3/t26-,27+,30+,31-
InChIKeyUECDOIKVJBWLPM-AKAXLSRLSA-N
MW475.52 g/mol
LogP5.47
Rot. Bonds3

About (1R,8S,9S,13R)-11-(5-fluoro-2-methylphenyl)-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-(5-fluoro-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 122400117) has the molecular formula C31H22FNO3 and a molecular weight of 475.52 g/mol. Its IUPAC name is (1R,8S,9S,13R)-11-(5-fluoro-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(1R,8S,9S,13R)-11-(5-fluoro-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 CID122400117
Molecular FormulaC31H22FNO3
Molecular Weight475.52 g/mol
Exact Mass475.16
IUPAC Name(1R,8S,9S,13R)-11-(5-fluoro-2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccc(F)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H22FNO3/c1-19-16-17-22(32)18-25(19)33-28(34)26-27(29(33)35)31(21-12-6-3-7-13-21)24-15-9-8-14-23(24)30(26,36-31)20-10-4-2-5-11-20/h2-18,26-27H,1H3/t26-,27+,30+,31-
InChIKeyUECDOIKVJBWLPM-AKAXLSRLSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.47
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-(5-fluoro-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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Related Compounds

17-(4-Fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 85250901
17-(3-Fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856289
(1R,8S,9S,13R)-11-[2-methyl-5-(trifluoromethyl)phenyl]-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 168346125
4,9-Epoxy-1H-benz[f]isoindole-1,3(2H)-dione, 3a,4,9,9a-tetrahydro-2,4,9-triphenyl-
CID 363013
2-(5-Fluoronaphthalen-1-yl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 9923975
(3aS,7aR)-2-(5-fluoronaphthalen-1-yl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 60037434
(3aR,7aS)-4-benzyl-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 60037454
(3aS,4R,7S)-2-(5-fluoronaphthalen-1-yl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 69778914
8-Acetyl-1,16,19-triphenyl-22-oxa-19-azahexacyclo[14.5.1.02,15.04,13.06,11.017,21]docosa-2(15),3,6(11),13-tetraene-5,12,18,20-tetrone
CID 339823
11-Phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 12478110
1-Methyl-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13221822
1-Ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 15183577

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,13R)-11-(5-fluoro-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 (1R,8S,9S,13R)-11-(5-fluoro-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 122400117) is (1R,8S,9S,13R)-11-(5-fluoro-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 (1R,8S,9S,13R)-11-(5-fluoro-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 (1R,8S,9S,13R)-11-(5-fluoro-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 Cc1ccc(F)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1R,8S,9S,13R)-11-(5-fluoro-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 UECDOIKVJBWLPM-AKAXLSRLSA-N. The full InChI is InChI=1S/C31H22FNO3/c1-19-16-17-22(32)18-25(19)33-28(34)26-27(29(33)35)31(21-12-6-3-7-13-21)24-15-9-8-14-23(24)30(26,36-31)20-10-4-2-5-11-20/h2-18,26-27H,1H3/t26-,27+,30+,31-.
What are the key properties of (1R,8S,9S,13R)-11-(5-fluoro-2-methylphenyl)-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-(5-fluoro-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 475.52 g/mol, XLogP of 5.47, 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-(5-fluoro-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 122400117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).