(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

C40H34F2N6O4 — CID 10101239

About (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione (PubChem CID 10101239) has the molecular formula C40H34F2N6O4 and a molecular weight of 700.75 g/mol. Its IUPAC name is (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione.

Molecular Properties

• Compound Name: (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
• PubChem CID: 10101239
• Molecular Formula: C40H34F2N6O4
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.26
• IUPAC Name: (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
• SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4cccc(F)c4[C@@]3([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cccc(F)c34)C[C@@H]12
• InChI: InChI=1S/C40H34F2N6O4/c41-23-13-7-15-25-31(23)39(19-29-33(49)43-27(17-21-9-3-1-4-10-21)35(51)47(29)37(39)45-25)40-20-30-34(50)44-28(18-22-11-5-2-6-12-22)36(52)48(30)38(40)46-26-16-8-14-24(42)32(26)40/h1-16,27-30,37-38,45-46H,17-20H2,(H,43,49)(H,44,50)/t27-,28-,29-,30-,37+,38+,39-,40+/m0/s1
• InChIKey: CLQNWGRXIVBQNQ-ZMUBIKBBSA-N
• XLogP: 3.33
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The IUPAC name of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione (CID 10101239) is (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione.

What is the SMILES notation for (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The canonical SMILES for (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4cccc(F)c4[C@@]3([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cccc(F)c34)C[C@@H]12.

What is the InChIKey of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The InChIKey is CLQNWGRXIVBQNQ-ZMUBIKBBSA-N. The full InChI is InChI=1S/C40H34F2N6O4/c41-23-13-7-15-25-31(23)39(19-29-33(49)43-27(17-21-9-3-1-4-10-21)35(51)47(29)37(39)45-25)40-20-30-34(50)44-28(18-22-11-5-2-6-12-22)36(52)48(30)38(40)46-26-16-8-14-24(42)32(26)40/h1-16,27-30,37-38,45-46H,17-20H2,(H,43,49)(H,44,50)/t27-,28-,29-,30-,37+,38+,39-,40+/m0/s1.

What are the key properties of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione has a molecular weight of 700.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione is sourced from PubChem (CID 10101239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).