N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C28H35FN2O3 — CID 46057903

IUPACN-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)NCC1CC1
InChIInChI=1S/C28H35FN2O3/c1-5-24(26(32)30-17-18-9-10-18)34-22-12-11-19-13-14-31(27(33)28(2,3)4)25(23(19)16-22)20-7-6-8-21(29)15-20/h6-8,11-12,15-16,18,24-25H,5,9-10,13-14,17H2,1-4H3,(H,30,32)
InChIKeyJJMHKAZOJXVZPW-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.03
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 46057903) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID46057903
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC NameN-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)NCC1CC1
InChIInChI=1S/C28H35FN2O3/c1-5-24(26(32)30-17-18-9-10-18)34-22-12-11-19-13-14-31(27(33)28(2,3)4)25(23(19)16-22)20-7-6-8-21(29)15-20/h6-8,11-12,15-16,18,24-25H,5,9-10,13-14,17H2,1-4H3,(H,30,32)
InChIKeyJJMHKAZOJXVZPW-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93291680
(2R)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93335323
1-[(1S)-1-(3-fluorophenyl)-7-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 93291792
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93334634
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46060579
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 93334742
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336147
(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 92990234
(2R)-N-cyclopropyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335533
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylpropanamide
CID 42860483
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 93335410

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 46057903) is N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CCC(Oc1ccc2c(c1)C(c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2)C(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is JJMHKAZOJXVZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-5-24(26(32)30-17-18-9-10-18)34-22-12-11-19-13-14-31(27(33)28(2,3)4)25(23(19)16-22)20-7-6-8-21(29)15-20/h6-8,11-12,15-16,18,24-25H,5,9-10,13-14,17H2,1-4H3,(H,30,32).
What are the key properties of N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 466.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 46057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).