(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

C36H28F2N4O4 — CID 100875469

About (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

(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 (PubChem CID 100875469) has the molecular formula C36H28F2N4O4 and a molecular weight of 618.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 100875469
• Molecular Formula: C36H28F2N4O4
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.21
• IUPAC Name: (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
• SMILES: Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3N3[C@H](c4ccc(C)cc4)[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]4N23)cc1
• InChI: InChI=1S/C36H28F2N4O4/c1-19-3-7-21(8-4-19)29-27-31(35(45)39(33(27)43)25-15-11-23(37)12-16-25)42-30(22-9-5-20(2)6-10-22)28-32(41(29)42)36(46)40(34(28)44)26-17-13-24(38)14-18-26/h3-18,27-32H,1-2H3/t27-,28+,29-,30-,31-,32-/m1/s1
• InChIKey: NMDNNZDQHCZNHN-YJROXGMRSA-N
• XLogP: 5.03
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	5.03
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3N3[C@H](c4ccc(C)cc4)[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]4N23)cc1.

What is the InChIKey of (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?

The InChIKey is NMDNNZDQHCZNHN-YJROXGMRSA-N. The full InChI is InChI=1S/C36H28F2N4O4/c1-19-3-7-21(8-4-19)29-27-31(35(45)39(33(27)43)25-15-11-23(37)12-16-25)42-30(22-9-5-20(2)6-10-22)28-32(41(29)42)36(46)40(34(28)44)26-17-13-24(38)14-18-26/h3-18,27-32H,1-2H3/t27-,28+,29-,30-,31-,32-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 618.64 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 100875469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).