(2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C33H34FN3O4 — CID 95372748

About (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 95372748) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 95372748
• Molecular Formula: C33H34FN3O4
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.25
• IUPAC Name: (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: CCCOc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC
• InChI: InChI=1S/C33H34FN3O4/c1-4-17-41-27-14-11-22(18-28(27)40-3)25-19-37-29(38)20-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,2)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,18,25,35H,4,15-17,19-20H2,1-3H3/t25-,33+/m1/s1
• InChIKey: FIGPZKJGUFEQMZ-HPMVVLTCSA-N
• XLogP: 5.38
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 95372748) is (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCOc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC.

What is the InChIKey of (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is FIGPZKJGUFEQMZ-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-4-17-41-27-14-11-22(18-28(27)40-3)25-19-37-29(38)20-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,2)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,18,25,35H,4,15-17,19-20H2,1-3H3/t25-,33+/m1/s1.

What are the key properties of (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 555.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9R)-4-[2-(4-fluorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 95372748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).