(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

C34H22F4N4O4 — CID 11946518

About (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

(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 (PubChem CID 11946518) has the molecular formula C34H22F4N4O4 and a molecular weight of 626.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11946518
• Molecular Formula: C34H22F4N4O4
• Molecular Weight: 626.57 g/mol
• Exact Mass: 626.16
• IUPAC Name: (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
• SMILES: O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)N1[C@@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3N1[C@H]2c1ccc(F)cc1
• InChI: InChI=1S/C34H22F4N4O4/c35-19-5-1-17(2-6-19)27-25-29(33(45)39(31(25)43)23-13-9-21(37)10-14-23)42-28(18-3-7-20(36)8-4-18)26-30(41(27)42)34(46)40(32(26)44)24-15-11-22(38)12-16-24/h1-16,25-30H/t25-,26-,27+,28+,29-,30+/m1/s1
• InChIKey: YLCDUXHGFPQEIJ-FBLDLFPLSA-N
• XLogP: 4.69
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)N1[C@@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3N1[C@H]2c1ccc(F)cc1.

What is the InChIKey of (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?

The InChIKey is YLCDUXHGFPQEIJ-FBLDLFPLSA-N. The full InChI is InChI=1S/C34H22F4N4O4/c35-19-5-1-17(2-6-19)27-25-29(33(45)39(31(25)43)23-13-9-21(37)10-14-23)42-28(18-3-7-20(36)8-4-18)26-30(41(27)42)34(46)40(32(26)44)24-15-11-22(38)12-16-24/h1-16,25-30H/t25-,26-,27+,28+,29-,30+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 626.57 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11946518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).