[(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium

C30H37FN3O4+ — CID 142234931

About [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium

[(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium (PubChem CID 142234931) has the molecular formula C30H37FN3O4+ and a molecular weight of 522.64 g/mol. Its IUPAC name is [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium.

Molecular Properties

• Compound Name: [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium
• PubChem CID: 142234931
• Molecular Formula: C30H37FN3O4+
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.28
• IUPAC Name: [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium
• SMILES: CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[NH2+]C(CO)c1ccccc1
• InChI: InChI=1S/C30H36FN3O4/c1-2-37-29(30(36)33-26(21-35)23-7-4-3-5-8-23)19-22-9-12-25(13-10-22)32-15-6-16-34-17-18-38-28-20-24(31)11-14-27(28)34/h3-5,7-14,20,26,29,32,35H,2,6,15-19,21H2,1H3,(H,33,36)/p+1/t26?,29-/m0/s1
• InChIKey: PEUFFQKTXIXOSA-BTMGADRYSA-O
• XLogP: 3.30
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium?

The IUPAC name of [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium (CID 142234931) is [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium.

What is the SMILES notation for [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium?

The canonical SMILES for [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium is CCO[C@@H](Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[NH2+]C(CO)c1ccccc1.

What is the InChIKey of [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium?

The InChIKey is PEUFFQKTXIXOSA-BTMGADRYSA-O. The full InChI is InChI=1S/C30H36FN3O4/c1-2-37-29(30(36)33-26(21-35)23-7-4-3-5-8-23)19-22-9-12-25(13-10-22)32-15-6-16-34-17-18-38-28-20-24(31)11-14-27(28)34/h3-5,7-14,20,26,29,32,35H,2,6,15-19,21H2,1H3,(H,33,36)/p+1/t26?,29-/m0/s1.

What are the key properties of [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium?

[(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium has a molecular weight of 522.64 g/mol, XLogP of 3.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-ethoxy-3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoyl]-(2-hydroxy-1-phenylethyl)azanium is sourced from PubChem (CID 142234931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).