(9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C26H32Cl2N4O4 — CID 67950364

About (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 67950364) has the molecular formula C26H32Cl2N4O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 67950364
• Molecular Formula: C26H32Cl2N4O4
• Molecular Weight: 535.47 g/mol
• Exact Mass: 534.18
• IUPAC Name: (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccc(Cl)cc2OCCNCC(=O)N1C
• InChI: InChI=1S/C26H32Cl2N4O4/c1-17-25(34)31-22(14-18-5-8-20(27)9-6-18)26(35)30-11-3-4-19-7-10-21(28)15-23(19)36-13-12-29-16-24(33)32(17)2/h5-10,15,17,22,29H,3-4,11-14,16H2,1-2H3,(H,30,35)(H,31,34)/t17-,22-/m1/s1
• InChIKey: AUBRRKBFDNNZQA-VGOFRKELSA-N
• XLogP: 2.60
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 67950364) is (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccc(Cl)cc2OCCNCC(=O)N1C.

What is the InChIKey of (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is AUBRRKBFDNNZQA-VGOFRKELSA-N. The full InChI is InChI=1S/C26H32Cl2N4O4/c1-17-25(34)31-22(14-18-5-8-20(27)9-6-18)26(35)30-11-3-4-19-7-10-21(28)15-23(19)36-13-12-29-16-24(33)32(17)2/h5-10,15,17,22,29H,3-4,11-14,16H2,1-2H3,(H,30,35)(H,31,34)/t17-,22-/m1/s1.

What are the key properties of (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 535.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 67950364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).