4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C38H26N2O6 — CID 3884428

IUPAC4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C(c1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C(=O)c5ccccc5)c3)C(=O)C42)c1
InChIInChI=1S/C38H26N2O6/c41-33(21-9-3-1-4-10-21)23-13-7-15-25(19-23)39-35(43)29-27-17-18-28(30(29)36(39)44)32-31(27)37(45)40(38(32)46)26-16-8-14-24(20-26)34(42)22-11-5-2-6-12-22/h1-20,27-32H
InChIKeyXDQQGNXZUDBWGW-UHFFFAOYSA-N
MW606.63 g/mol
LogP4.88
Rot. Bonds6

About 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 3884428) has the molecular formula C38H26N2O6 and a molecular weight of 606.63 g/mol. Its IUPAC name is 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID3884428
Molecular FormulaC38H26N2O6
Molecular Weight606.63 g/mol
Exact Mass606.18
IUPAC Name4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C(c1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C(=O)c5ccccc5)c3)C(=O)C42)c1
InChIInChI=1S/C38H26N2O6/c41-33(21-9-3-1-4-10-21)23-13-7-15-25(19-23)39-35(43)29-27-17-18-28(30(29)36(39)44)32-31(27)37(45)40(38(32)46)26-16-8-14-24(20-26)34(42)22-11-5-2-6-12-22/h1-20,27-32H
InChIKeyXDQQGNXZUDBWGW-UHFFFAOYSA-N
XLogP4.88
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
(1S,2R,6R,7S,8R,10R)-4-(3-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723375
[3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 98279349
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
N-benzyl-3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98330332
N-benzyl-3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98330331
3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 6542854

Frequently Asked Questions

What is the IUPAC name of 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 3884428) is 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is O=C(c1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C(=O)c5ccccc5)c3)C(=O)C42)c1.
What is the InChIKey of 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is XDQQGNXZUDBWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O6/c41-33(21-9-3-1-4-10-21)23-13-7-15-25(19-23)39-35(43)29-27-17-18-28(30(29)36(39)44)32-31(27)37(45)40(38(32)46)26-16-8-14-24(20-26)34(42)22-11-5-2-6-12-22/h1-20,27-32H.
What are the key properties of 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 606.63 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 3884428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).