4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C38H32F2N4O6 — CID 46369292

IUPAC4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCCOc1ccc(N2C(=O)C3C(C2=O)N2C(c4cccc(F)c4)C4C(=O)N(c5ccc(OCC)cc5)C(=O)C4N2C3c2cccc(F)c2)cc1
InChIInChI=1S/C38H32F2N4O6/c1-3-49-27-15-11-25(12-16-27)41-35(45)29-31(21-7-5-9-23(39)19-21)44-34-30(32(43(44)33(29)37(41)47)22-8-6-10-24(40)20-22)36(46)42(38(34)48)26-13-17-28(18-14-26)50-4-2/h5-20,29-34H,3-4H2,1-2H3
InChIKeyUVXXZRQXSNMEDR-UHFFFAOYSA-N
MW678.69 g/mol
LogP5.21
Rot. Bonds8

About 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 46369292) has the molecular formula C38H32F2N4O6 and a molecular weight of 678.69 g/mol. Its IUPAC name is 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID46369292
Molecular FormulaC38H32F2N4O6
Molecular Weight678.69 g/mol
Exact Mass678.23
IUPAC Name4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCCOc1ccc(N2C(=O)C3C(C2=O)N2C(c4cccc(F)c4)C4C(=O)N(c5ccc(OCC)cc5)C(=O)C4N2C3c2cccc(F)c2)cc1
InChIInChI=1S/C38H32F2N4O6/c1-3-49-27-15-11-25(12-16-27)41-35(45)29-31(21-7-5-9-23(39)19-21)44-34-30(32(43(44)33(29)37(41)47)22-8-6-10-24(40)20-22)36(46)42(38(34)48)26-13-17-28(18-14-26)50-4-2/h5-20,29-34H,3-4H2,1-2H3
InChIKeyUVXXZRQXSNMEDR-UHFFFAOYSA-N
XLogP5.21
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone with MolForge

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Related Compounds

(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528691
(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124775614
(2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 11946844
(2S,6S,7S,9R,13R,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 11946842
(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98171061
5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46253728
(2R,6R,7R,9S,13R,14R)-4,7,11,14-tetrakis(4-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 11946518
(3S,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958546
1-(4-ethoxyphenyl)-3-(3-fluoroanilino)pyrrolidine-2,5-dione
CID 43844693
(2R,6S,7S,9R,13R,14S)-4,11-bis(4-fluorophenyl)-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 100875469
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 46369292) is 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is CCOc1ccc(N2C(=O)C3C(C2=O)N2C(c4cccc(F)c4)C4C(=O)N(c5ccc(OCC)cc5)C(=O)C4N2C3c2cccc(F)c2)cc1.
What is the InChIKey of 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is UVXXZRQXSNMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N4O6/c1-3-49-27-15-11-25(12-16-27)41-35(45)29-31(21-7-5-9-23(39)19-21)44-34-30(32(43(44)33(29)37(41)47)22-8-6-10-24(40)20-22)36(46)42(38(34)48)26-13-17-28(18-14-26)50-4-2/h5-20,29-34H,3-4H2,1-2H3.
What are the key properties of 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 678.69 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(4-ethoxyphenyl)-7,14-bis(3-fluorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 46369292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).