(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H15Cl3N4O — CID 136748708

About (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136748708) has the molecular formula C24H15Cl3N4O and a molecular weight of 481.77 g/mol. Its IUPAC name is (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136748708
• Molecular Formula: C24H15Cl3N4O
• Molecular Weight: 481.77 g/mol
• Exact Mass: 480.03
• IUPAC Name: (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2)n2ncnc2N3)cc1
• InChI: InChI=1S/C24H15Cl3N4O/c25-15-5-1-13(2-6-15)22-20-21(30-24-28-12-29-31(22)24)18-11-17(27)9-10-19(18)32-23(20)14-3-7-16(26)8-4-14/h1-12,22-23H,(H,28,29,30)/t22-,23+/m1/s1
• InChIKey: OQXNSTALAGJTOP-PKTZIBPZSA-N
• XLogP: 6.80
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.77
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136748708) is (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2)n2ncnc2N3)cc1.

What is the InChIKey of (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is OQXNSTALAGJTOP-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H15Cl3N4O/c25-15-5-1-13(2-6-15)22-20-21(30-24-28-12-29-31(22)24)18-11-17(27)9-10-19(18)32-23(20)14-3-7-16(26)8-4-14/h1-12,22-23H,(H,28,29,30)/t22-,23+/m1/s1.

What are the key properties of (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 481.77 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136748708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).