2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide

C30H34FN3O3 — CID 46041785

IUPAC2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NN1CCOCC1
InChIInChI=1S/C30H34FN3O3/c1-2-28(30(35)32-34-16-18-36-19-17-34)37-25-13-12-22-14-15-33(21-24-10-6-7-11-27(24)31)29(26(22)20-25)23-8-4-3-5-9-23/h3-13,20,28-29H,2,14-19,21H2,1H3,(H,32,35)
InChIKeyARVHYJGKACMVIG-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.49
Rot. Bonds8

About 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide

2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide (PubChem CID 46041785) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
PubChem CID46041785
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NN1CCOCC1
InChIInChI=1S/C30H34FN3O3/c1-2-28(30(35)32-34-16-18-36-19-17-34)37-25-13-12-22-14-15-33(21-24-10-6-7-11-27(24)31)29(26(22)20-25)23-8-4-3-5-9-23/h3-13,20,28-29H,2,14-19,21H2,1H3,(H,32,35)
InChIKeyARVHYJGKACMVIG-UHFFFAOYSA-N
XLogP4.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350
N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
CID 42849817
(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 92987805
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-phenylpropanamide
CID 42859686
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811
N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42859697
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 46057389
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46041801
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985333
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985362
2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 92987810

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
The IUPAC name of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide (CID 46041785) is 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide.
What is the SMILES notation for 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
The canonical SMILES for 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NN1CCOCC1.
What is the InChIKey of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
The InChIKey is ARVHYJGKACMVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-2-28(30(35)32-34-16-18-36-19-17-34)37-25-13-12-22-14-15-33(21-24-10-6-7-11-27(24)31)29(26(22)20-25)23-8-4-3-5-9-23/h3-13,20,28-29H,2,14-19,21H2,1H3,(H,32,35).
What are the key properties of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide has a molecular weight of 503.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide is sourced from PubChem (CID 46041785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).