3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C22H25FN2O — CID 143059637

IUPAC3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESC=C(C)[C@@H]1Cc2ccccc2CN1C(=O)CC(N)Cc1ccccc1F
InChIInChI=1S/C22H25FN2O/c1-15(2)21-12-16-7-3-4-9-18(16)14-25(21)22(26)13-19(24)11-17-8-5-6-10-20(17)23/h3-10,19,21H,1,11-14,24H2,2H3/t19?,21-/m0/s1
InChIKeyQFGURVSWEJKWFK-QWAKEFERSA-N
MW352.45 g/mol
LogP3.62
Rot. Bonds5

About 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 143059637) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID143059637
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESC=C(C)[C@@H]1Cc2ccccc2CN1C(=O)CC(N)Cc1ccccc1F
InChIInChI=1S/C22H25FN2O/c1-15(2)21-12-16-7-3-4-9-18(16)14-25(21)22(26)13-19(24)11-17-8-5-6-10-20(17)23/h3-10,19,21H,1,11-14,24H2,2H3/t19?,21-/m0/s1
InChIKeyQFGURVSWEJKWFK-QWAKEFERSA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059561
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
CID 73048406
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 143138882
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700
(3R)-3-amino-4-(2-fluorophenyl)butanamide
CID 143290720
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 173152229
3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one
CID 20628245
(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 143059637) is 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is C=C(C)[C@@H]1Cc2ccccc2CN1C(=O)CC(N)Cc1ccccc1F.
What is the InChIKey of 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is QFGURVSWEJKWFK-QWAKEFERSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-15(2)21-12-16-7-3-4-9-18(16)14-25(21)22(26)13-19(24)11-17-8-5-6-10-20(17)23/h3-10,19,21H,1,11-14,24H2,2H3/t19?,21-/m0/s1.
What are the key properties of 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 352.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 143059637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).