(9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C26H21N3O4 — CID 92500683

About (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92500683) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• PubChem CID: 92500683
• Molecular Formula: C26H21N3O4
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.15
• IUPAC Name: (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1O[C@H]2c1ccco1
• InChI: InChI=1S/C26H21N3O4/c1-15-9-4-5-10-16(15)21-20-22(27(2)26(31)28(3)25(20)30)23-24(19-13-8-14-32-19)33-18-12-7-6-11-17(18)29(21)23/h4-14,24H,1-3H3/t24-/m0/s1
• InChIKey: PKOCVRVPMTXRFI-DEOSSOPVSA-N
• XLogP: 4.08
• TPSA: 71.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The IUPAC name of (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92500683) is (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

What is the SMILES notation for (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The canonical SMILES for (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1O[C@H]2c1ccco1.

What is the InChIKey of (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The InChIKey is PKOCVRVPMTXRFI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-15-9-4-5-10-16(15)21-20-22(27(2)26(31)28(3)25(20)30)23-24(19-13-8-14-32-19)33-18-12-7-6-11-17(18)29(21)23/h4-14,24H,1-3H3/t24-/m0/s1.

What are the key properties of (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

(9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 439.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(furan-2-yl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92500683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).