(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C118H148Cl6F2N16O16 — CID 158438316

About (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 158438316) has the molecular formula C118H148Cl6F2N16O16 and a molecular weight of 2297.29 g/mol. Its IUPAC name is (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 158438316
• Molecular Formula: C118H148Cl6F2N16O16
• Molecular Weight: 2297.29 g/mol
• Exact Mass: 2292.94
• IUPAC Name: (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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)cc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(Cl)cc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccc(Cl)cc2O1.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(Cl)cc2O1
• InChI: InChI=1S/C30H38Cl2N4O4.C30H38ClFN4O4.C29H36Cl2N4O4.C29H36ClFN4O4/c1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-11-23(31)12-7-20)29(38)33-14-4-5-21-10-13-24(32)16-26(21)40-18;1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-12-24(32)13-7-20)29(38)33-14-4-5-21-10-11-23(31)16-26(21)40-18;1-18-27(36)34-24(16-19-5-10-22(30)11-6-19)28(37)33-13-3-4-20-9-12-23(31)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2;1-18-27(36)34-24(16-19-5-11-23(31)12-6-19)28(37)33-13-3-4-20-9-10-22(30)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2/h2*6-7,10-13,16,18-19,22,25,27,34H,4-5,8-9,14-15,17H2,1-3H3,(H,33,38)(H,35,37);2*5-6,9-12,17-18,21,24,26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t2*18-,19-,25-,27+;2*18-,24-,26+/m1111/s1
• InChIKey: HCMSABSTMVZJJR-RNOUDTERSA-N
• XLogP: 13.26
• TPSA: 399.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.29
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 158438316) is (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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 (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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)cc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(Cl)cc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccc(Cl)cc2O1.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(Cl)cc2O1.

What is the InChIKey of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is HCMSABSTMVZJJR-RNOUDTERSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4.C30H38ClFN4O4.C29H36Cl2N4O4.C29H36ClFN4O4/c1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-11-23(31)12-7-20)29(38)33-14-4-5-21-10-13-24(32)16-26(21)40-18;1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-12-24(32)13-7-20)29(38)33-14-4-5-21-10-11-23(31)16-26(21)40-18;1-18-27(36)34-24(16-19-5-10-22(30)11-6-19)28(37)33-13-3-4-20-9-12-23(31)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2;1-18-27(36)34-24(16-19-5-11-23(31)12-6-19)28(37)33-13-3-4-20-9-10-22(30)17-25(20)39-15-14-32-26(21-7-8-21)29(38)35(18)2/h2*6-7,10-13,16,18-19,22,25,27,34H,4-5,8-9,14-15,17H2,1-3H3,(H,33,38)(H,35,37);2*5-6,9-12,17-18,21,24,26,32H,3-4,7-8,13-16H2,1-2H3,(H,33,37)(H,34,36)/t2*18-,19-,25-,27+;2*18-,24-,26+/m1111/s1.

What are the key properties of (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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 2297.29 g/mol, XLogP of 13.26, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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 158438316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).