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

C30H18BrNO3 — CID 20837928

IUPAC11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione
SMILESO=C1C2=C(C(=O)N1c1ccc(Br)cc1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H18BrNO3/c31-21-15-17-22(18-16-21)32-27(33)25-26(28(32)34)30(20-11-5-2-6-12-20)24-14-8-7-13-23(24)29(25,35-30)19-9-3-1-4-10-19/h1-18H
InChIKeyZDXFIPBTOKQWQP-UHFFFAOYSA-N
MW520.38 g/mol
LogP5.85
Rot. Bonds3

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

11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione (PubChem CID 20837928) has the molecular formula C30H18BrNO3 and a molecular weight of 520.38 g/mol. Its IUPAC name is 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione.

Molecular Properties

Compound Name11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione
PubChem CID20837928
Molecular FormulaC30H18BrNO3
Molecular Weight520.38 g/mol
Exact Mass519.05
IUPAC Name11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione
SMILESO=C1C2=C(C(=O)N1c1ccc(Br)cc1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H18BrNO3/c31-21-15-17-22(18-16-21)32-27(33)25-26(28(32)34)30(20-11-5-2-6-12-20)24-14-8-7-13-23(24)29(25,35-30)19-9-3-1-4-10-19/h1-18H
InChIKeyZDXFIPBTOKQWQP-UHFFFAOYSA-N
XLogP5.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione with MolForge

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Related Compounds

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ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
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CID 99695420
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CID 3962794
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(15R,19R)-17-(4-bromophenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione?
The IUPAC name of 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione (CID 20837928) is 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione.
What is the SMILES notation for 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione?
The canonical SMILES for 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione is O=C1C2=C(C(=O)N1c1ccc(Br)cc1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21.
What is the InChIKey of 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione?
The InChIKey is ZDXFIPBTOKQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrNO3/c31-21-15-17-22(18-16-21)32-27(33)25-26(28(32)34)30(20-11-5-2-6-12-20)24-14-8-7-13-23(24)29(25,35-30)19-9-3-1-4-10-19/h1-18H.
What are the key properties of 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione?
11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione has a molecular weight of 520.38 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione is sourced from PubChem (CID 20837928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).