2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

C19H26FN3O4 — CID 122025700

About 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122025700) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122025700
• Molecular Formula: C19H26FN3O4
• Molecular Weight: 379.43 g/mol
• Exact Mass: 379.19
• IUPAC Name: 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCc3cc(OC)c(F)cc3C2)C1
• InChI: InChI=1S/C19H26FN3O4/c1-3-22(11-18(24)25)15-8-14(9-15)21-19(26)23-5-4-12-7-17(27-2)16(20)6-13(12)10-23/h6-7,14-15H,3-5,8-11H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: SDYVHSVWBUCBND-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.43
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122025700) is 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCc3cc(OC)c(F)cc3C2)C1.

What is the InChIKey of 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

The InChIKey is SDYVHSVWBUCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-3-22(11-18(24)25)15-8-14(9-15)21-19(26)23-5-4-12-7-17(27-2)16(20)6-13(12)10-23/h6-7,14-15H,3-5,8-11H2,1-2H3,(H,21,26)(H,24,25).

What are the key properties of 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 379.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).