1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid

C36H46FN3O4 — CID 145004620

About 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid

1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 145004620) has the molecular formula C36H46FN3O4 and a molecular weight of 603.78 g/mol. Its IUPAC name is 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
• PubChem CID: 145004620
• Molecular Formula: C36H46FN3O4
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.35
• IUPAC Name: 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
• SMILES: CCCC(CC)N1CCc2ccc(COc3c(C)cccc3-c3cccc(N4CCC(C(=O)O)C(OC)C4)n3)c(F)c2CC1
• InChI: InChI=1S/C36H46FN3O4/c1-5-9-27(6-2)39-19-16-25-14-15-26(34(37)28(25)17-20-39)23-44-35-24(3)10-7-11-29(35)31-12-8-13-33(38-31)40-21-18-30(36(41)42)32(22-40)43-4/h7-8,10-15,27,30,32H,5-6,9,16-23H2,1-4H3,(H,41,42)
• InChIKey: ZIAMEEHJFKZAMY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid (CID 145004620) is 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid is CCCC(CC)N1CCc2ccc(COc3c(C)cccc3-c3cccc(N4CCC(C(=O)O)C(OC)C4)n3)c(F)c2CC1.

What is the InChIKey of 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?

The InChIKey is ZIAMEEHJFKZAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN3O4/c1-5-9-27(6-2)39-19-16-25-14-15-26(34(37)28(25)17-20-39)23-44-35-24(3)10-7-11-29(35)31-12-8-13-33(38-31)40-21-18-30(36(41)42)32(22-40)43-4/h7-8,10-15,27,30,32H,5-6,9,16-23H2,1-4H3,(H,41,42).

What are the key properties of 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid?

1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 603.78 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(6-fluoro-3-hexan-3-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 145004620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).