(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C29H26FN3O5 — CID 6641190

About (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641190) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641190
• Molecular Formula: C29H26FN3O5
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.19
• IUPAC Name: (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3cccc(F)c3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]2C1=O
• InChI: InChI=1S/C29H26FN3O5/c1-15-16(2)26(36)29(3)20(24(15)34)14-22-18(23(29)19-10-7-11-21(30)25(19)35)12-13-31-27(37)32(28(38)33(22)31)17-8-5-4-6-9-17/h4-12,20,22-23,35H,13-14H2,1-3H3/t20-,22+,23+,29+/m0/s1
• InChIKey: HXHJIRMJAFKLKR-LWXDNZILSA-N
• XLogP: 3.42
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641190) is (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3cccc(F)c3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]2C1=O.

What is the InChIKey of (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is HXHJIRMJAFKLKR-LWXDNZILSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-15-16(2)26(36)29(3)20(24(15)34)14-22-18(23(29)19-10-7-11-21(30)25(19)35)12-13-31-27(37)32(28(38)33(22)31)17-8-5-4-6-9-17/h4-12,20,22-23,35H,13-14H2,1-3H3/t20-,22+,23+,29+/m0/s1.

What are the key properties of (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 515.54 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).