(2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H36FNO5 — CID 126716559

About (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126716559) has the molecular formula C32H36FNO5 and a molecular weight of 533.64 g/mol. Its IUPAC name is (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126716559
• Molecular Formula: C32H36FNO5
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.26
• IUPAC Name: (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(C(=O)c2cccc(F)c2)CC3)cc1
• InChI: InChI=1S/C32H36FNO5/c1-19-25-14-16-34(30(35)22-8-7-9-23(33)18-22)17-15-26(25)20(2)28(29(31(36)37)39-32(3,4)5)27(19)21-10-12-24(38-6)13-11-21/h7-13,18,29H,14-17H2,1-6H3,(H,36,37)/t29-/m0/s1
• InChIKey: YKTPAVYFKNTZMC-LJAQVGFWSA-N
• XLogP: 6.30
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126716559) is (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(C(=O)c2cccc(F)c2)CC3)cc1.

What is the InChIKey of (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is YKTPAVYFKNTZMC-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36FNO5/c1-19-25-14-16-34(30(35)22-8-7-9-23(33)18-22)17-15-26(25)20(2)28(29(31(36)37)39-32(3,4)5)27(19)21-10-12-24(38-6)13-11-21/h7-13,18,29H,14-17H2,1-6H3,(H,36,37)/t29-/m0/s1.

What are the key properties of (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 533.64 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(3-fluorobenzoyl)-8-(4-methoxyphenyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126716559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).