(2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione

C33H35FN6O7 — CID 154820660

About (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione

(2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (PubChem CID 154820660) has the molecular formula C33H35FN6O7 and a molecular weight of 646.68 g/mol. Its IUPAC name is (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.

Molecular Properties

• Compound Name: (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
• PubChem CID: 154820660
• Molecular Formula: C33H35FN6O7
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.26
• IUPAC Name: (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
• SMILES: CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)COc2ccc(F)cc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
• InChI: InChI=1S/C33H35FN6O7/c1-20(2)14-27-33-38-28(18-46-33)32(44)36-25(15-21-6-4-3-5-7-21)30(42)35-12-13-40(17-24-16-26(39-47-24)31(43)37-27)29(41)19-45-23-10-8-22(34)9-11-23/h3-11,16,18,20,25,27H,12-15,17,19H2,1-2H3,(H,35,42)(H,36,44)(H,37,43)/t25-,27+/m0/s1
• InChIKey: SRLIKBDQJODLAZ-AHKZPQOWSA-N
• XLogP: 3.20
• TPSA: 168.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

The IUPAC name of (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (CID 154820660) is (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.

What is the SMILES notation for (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

The canonical SMILES for (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)COc2ccc(F)cc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2.

What is the InChIKey of (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

The InChIKey is SRLIKBDQJODLAZ-AHKZPQOWSA-N. The full InChI is InChI=1S/C33H35FN6O7/c1-20(2)14-27-33-38-28(18-46-33)32(44)36-25(15-21-6-4-3-5-7-21)30(42)35-12-13-40(17-24-16-26(39-47-24)31(43)37-27)29(41)19-45-23-10-8-22(34)9-11-23/h3-11,16,18,20,25,27H,12-15,17,19H2,1-2H3,(H,35,42)(H,36,44)(H,37,43)/t25-,27+/m0/s1.

What are the key properties of (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?

(2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione has a molecular weight of 646.68 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is sourced from PubChem (CID 154820660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).