(9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C29H24ClN3O3 — CID 92500726

About (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

(9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 92500726) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
• PubChem CID: 92500726
• Molecular Formula: C29H24ClN3O3
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.15
• IUPAC Name: (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
• SMILES: Cc1ccc([C@H]2Oc3ccc(Cl)cc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
• InChI: InChI=1S/C29H24ClN3O3/c1-16-9-11-18(12-10-16)27-26-25-23(28(34)32(4)29(35)31(25)3)24(20-8-6-5-7-17(20)2)33(26)21-15-19(30)13-14-22(21)36-27/h5-15,27H,1-4H3/t27-/m1/s1
• InChIKey: UOTYXBLKCFETMU-HHHXNRCGSA-N
• XLogP: 5.45
• TPSA: 58.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The IUPAC name of (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 92500726) is (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

What is the SMILES notation for (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The canonical SMILES for (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1ccc([C@H]2Oc3ccc(Cl)cc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)cc1.

What is the InChIKey of (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The InChIKey is UOTYXBLKCFETMU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c1-16-9-11-18(12-10-16)27-26-25-23(28(34)32(4)29(35)31(25)3)24(20-8-6-5-7-17(20)2)33(26)21-15-19(30)13-14-22(21)36-27/h5-15,27H,1-4H3/t27-/m1/s1.

What are the key properties of (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

(9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 497.98 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-4-chloro-12,14-dimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92500726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).