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

C31H36ClFN6O3 — CID 166614752

About (1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-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-chloro-6-fluoro-3-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166614752) has the molecular formula C31H36ClFN6O3 and a molecular weight of 595.12 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-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-chloro-6-fluoro-3-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166614752
• Molecular Formula: C31H36ClFN6O3
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.25
• IUPAC Name: (1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-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(F)ccc(C)c1Cl)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C31H36ClFN6O3/c1-20-13-14-23(33)27(28(20)32)31(42)37-15-8-12-26(40)38-16-7-6-11-25(38)30(41)35-24(19-22-9-4-3-5-10-22)29-34-21(2)36-39(29)18-17-37/h3-5,9-10,13-14,24-25H,6-8,11-12,15-19H2,1-2H3,(H,35,41)/t24-,25+/m1/s1
• InChIKey: YWPCBTHZZVIVBU-RPBOFIJWSA-N
• XLogP: 4.40
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	4.40
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-chloro-6-fluoro-3-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-chloro-6-fluoro-3-methylbenzoyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166614752) is (1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-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-chloro-6-fluoro-3-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-chloro-6-fluoro-3-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(F)ccc(C)c1Cl)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of (1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-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 YWPCBTHZZVIVBU-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H36ClFN6O3/c1-20-13-14-23(33)27(28(20)32)31(42)37-15-8-12-26(40)38-16-7-6-11-25(38)30(41)35-24(19-22-9-4-3-5-10-22)29-34-21(2)36-39(29)18-17-37/h3-5,9-10,13-14,24-25H,6-8,11-12,15-19H2,1-2H3,(H,35,41)/t24-,25+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-12-(2-chloro-6-fluoro-3-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-chloro-6-fluoro-3-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 595.12 g/mol, XLogP of 4.40, 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-chloro-6-fluoro-3-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 166614752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).