2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid

C33H36FNO5 — CID 126716513

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid (PubChem CID 126716513) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid
• PubChem CID: 126716513
• Molecular Formula: C33H36FNO5
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid
• SMILES: COc1ccc(C)cc1C(=O)N1CCc2c(C)c(CC(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2CC1
• InChI: InChI=1S/C33H36FNO5/c1-18-8-9-29(39-5)27(15-18)33(38)35-12-10-22-19(2)26(17-30(36)37)31(21(4)23(22)11-13-35)25-16-28(34)32-24(20(25)3)7-6-14-40-32/h8-9,15-16H,6-7,10-14,17H2,1-5H3,(H,36,37)
• InChIKey: RBGUXTUTWQBVOQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid?

The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid (CID 126716513) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid.

What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid?

The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid is COc1ccc(C)cc1C(=O)N1CCc2c(C)c(CC(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2CC1.

What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid?

The InChIKey is RBGUXTUTWQBVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNO5/c1-18-8-9-29(39-5)27(15-18)33(38)35-12-10-22-19(2)26(17-30(36)37)31(21(4)23(22)11-13-35)25-16-28(34)32-24(20(25)3)7-6-14-40-32/h8-9,15-16H,6-7,10-14,17H2,1-5H3,(H,36,37).

What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid?

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid has a molecular weight of 545.65 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid is sourced from PubChem (CID 126716513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).