3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one

C26H26F2N2O2 — CID 73048406

IUPAC3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
SMILESNC(CC(=O)N1Cc2ccccc2CC1COc1cccc(F)c1)Cc1ccccc1F
InChIInChI=1S/C26H26F2N2O2/c27-21-9-5-10-24(14-21)32-17-23-13-18-6-1-2-8-20(18)16-30(23)26(31)15-22(29)12-19-7-3-4-11-25(19)28/h1-11,14,22-23H,12-13,15-17,29H2
InChIKeyVVZFWABFHIEMKV-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.26
Rot. Bonds7

About 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one

3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 73048406) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID73048406
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
SMILESNC(CC(=O)N1Cc2ccccc2CC1COc1cccc(F)c1)Cc1ccccc1F
InChIInChI=1S/C26H26F2N2O2/c27-21-9-5-10-24(14-21)32-17-23-13-18-6-1-2-8-20(18)16-30(23)26(31)15-22(29)12-19-7-3-4-11-25(19)28/h1-11,14,22-23H,12-13,15-17,29H2
InChIKeyVVZFWABFHIEMKV-UHFFFAOYSA-N
XLogP4.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
[[(2R)-4-[(3S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)butan-2-yl]amino] 2,2,2-trifluoroacetate
CID 143151519
(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059561
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
tert-butyl N-[(2R)-4-[(3S)-3-[(cyclopropanecarbonylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59009718
(3R)-3-amino-4-(2-fluorophenyl)butanamide
CID 143290720
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 143151309
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 11689751

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one (CID 73048406) is 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one is NC(CC(=O)N1Cc2ccccc2CC1COc1cccc(F)c1)Cc1ccccc1F.
What is the InChIKey of 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is VVZFWABFHIEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c27-21-9-5-10-24(14-21)32-17-23-13-18-6-1-2-8-20(18)16-30(23)26(31)15-22(29)12-19-7-3-4-11-25(19)28/h1-11,14,22-23H,12-13,15-17,29H2.
What are the key properties of 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one?
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 436.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 73048406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).