(9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 92500705

About (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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

(9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 92500705) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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: (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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: 92500705
• Molecular Formula: C29H24ClN3O3
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.15
• IUPAC Name: (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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: Cc1ccc2c(c1)-n1c(-c3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1cccc(Cl)c1)O2
• InChI: InChI=1S/C29H24ClN3O3/c1-16-12-13-22-21(14-16)33-24(20-11-6-5-8-17(20)2)23-25(31(3)29(35)32(4)28(23)34)26(33)27(36-22)18-9-7-10-19(30)15-18/h5-15,27H,1-4H3/t27-/m0/s1
• InChIKey: NHBFSXFSHNWYJU-MHZLTWQESA-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 (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 92500705) is (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 Cc1ccc2c(c1)-n1c(-c3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1cccc(Cl)c1)O2.

What is the InChIKey of (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 NHBFSXFSHNWYJU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24ClN3O3/c1-16-12-13-22-21(14-16)33-24(20-11-6-5-8-17(20)2)23-25(31(3)29(35)32(4)28(23)34)26(33)27(36-22)18-9-7-10-19(30)15-18/h5-15,27H,1-4H3/t27-/m0/s1.

What are the key properties of (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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?

(9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 (9S)-9-(3-chlorophenyl)-4,12,14-trimethyl-17-(2-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 92500705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).