(1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C32H36FN7O3 — CID 166617380

About (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166617380) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

• Compound Name: (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166617380
• Molecular Formula: C32H36FN7O3
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.29
• IUPAC Name: (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C32H36FN7O3/c1-21-34-30-26(18-22-8-3-2-4-9-22)36-31(42)28-10-5-6-15-39(28)29(41)11-7-14-38(16-17-40(30)37-21)32(43)27-20-23-19-24(33)12-13-25(23)35-27/h2-4,8-9,12-13,19-20,26,28,35H,5-7,10-11,14-18H2,1H3,(H,36,42)/t26-,28+/m1/s1
• InChIKey: LVSDKICVYPDYLW-IAPPQJPRSA-N
• XLogP: 3.92
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The IUPAC name of (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166617380) is (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

What is the SMILES notation for (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The canonical SMILES for (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is Cc1nc2n(n1)CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The InChIKey is LVSDKICVYPDYLW-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-21-34-30-26(18-22-8-3-2-4-9-22)36-31(42)28-10-5-6-15-39(28)29(41)11-7-14-38(16-17-40(30)37-21)32(43)27-20-23-19-24(33)12-13-25(23)35-27/h2-4,8-9,12-13,19-20,26,28,35H,5-7,10-11,14-18H2,1H3,(H,36,42)/t26-,28+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

(1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 585.68 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-12-(5-fluoro-1H-indole-2-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166617380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).