6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one

C22H25FN2O3 — CID 142613323

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C/F)COc1ccc2c(c1)CCN(CCOCc1ccccc1)C2=O
InChIInChI=1S/C22H25FN2O3/c23-13-18(14-24)16-28-20-6-7-21-19(12-20)8-9-25(22(21)26)10-11-27-15-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14-16,24H2/b18-13-
InChIKeyINDMIWANZQCTOV-AQTBWJFISA-N
MW384.45 g/mol
LogP3.09
Rot. Bonds9

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 142613323) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID142613323
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one
SMILESNC/C(=C/F)COc1ccc2c(c1)CCN(CCOCc1ccccc1)C2=O
InChIInChI=1S/C22H25FN2O3/c23-13-18(14-24)16-28-20-6-7-21-19(12-20)8-9-25(22(21)26)10-11-27-15-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14-16,24H2/b18-13-
InChIKeyINDMIWANZQCTOV-AQTBWJFISA-N
XLogP3.09
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one (CID 142613323) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one is NC/C(=C/F)COc1ccc2c(c1)CCN(CCOCc1ccccc1)C2=O.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is INDMIWANZQCTOV-AQTBWJFISA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-13-18(14-24)16-28-20-6-7-21-19(12-20)8-9-25(22(21)26)10-11-27-15-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14-16,24H2/b18-13-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 384.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-phenylmethoxyethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 142613323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).