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

C31H37FN6O3 — CID 166615097

About (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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-(2-fluoro-6-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166615097) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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-(2-fluoro-6-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166615097
• Molecular Formula: C31H37FN6O3
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.29
• IUPAC Name: (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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)c1c(C)cccc1F)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C31H37FN6O3/c1-21-10-8-13-24(32)28(21)31(41)36-16-9-15-27(39)37-17-7-6-14-26(37)30(40)34-25(20-23-11-4-3-5-12-23)29-33-22(2)35-38(29)19-18-36/h3-5,8,10-13,25-26H,6-7,9,14-20H2,1-2H3,(H,34,40)/t25-,26+/m1/s1
• InChIKey: WNIVAYIKKCGASO-FTJBHMTQSA-N
• XLogP: 3.75
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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-(2-fluoro-6-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166615097) is (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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-(2-fluoro-6-methylbenzoyl)-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-(2-fluoro-6-methylbenzoyl)-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)c1c(C)cccc1F)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

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

The InChIKey is WNIVAYIKKCGASO-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-21-10-8-13-24(32)28(21)31(41)36-16-9-15-27(39)37-17-7-6-14-26(37)30(40)34-25(20-23-11-4-3-5-12-23)29-33-22(2)35-38(29)19-18-36/h3-5,8,10-13,25-26H,6-7,9,14-20H2,1-2H3,(H,34,40)/t25-,26+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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-(2-fluoro-6-methylbenzoyl)-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 560.67 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-12-(2-fluoro-6-methylbenzoyl)-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 166615097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).