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

C27H35FN2O3 — CID 46060579

IUPAC2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C27H35FN2O3/c1-6-15-29-25(31)23(7-2)33-21-13-10-18-14-16-30(26(32)27(3,4)5)24(22(18)17-21)19-8-11-20(28)12-9-19/h8-13,17,23-24H,6-7,14-16H2,1-5H3,(H,29,31)
InChIKeyVXCGFCSLZOYECO-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.03
Rot. Bonds7

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

2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (PubChem CID 46060579) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
PubChem CID46060579
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C27H35FN2O3/c1-6-15-29-25(31)23(7-2)33-21-13-10-18-14-16-30(26(32)27(3,4)5)24(22(18)17-21)19-8-11-20(28)12-9-19/h8-13,17,23-24H,6-7,14-16H2,1-5H3,(H,29,31)
InChIKeyVXCGFCSLZOYECO-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 92990253
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide
CID 92990264
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93291680
N-(cyclopropylmethyl)-2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46057903
2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057618
(2R)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93335323
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 42860205
(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 92988416
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019
(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 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (CID 46060579) is 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is CCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2.
What is the InChIKey of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The InChIKey is VXCGFCSLZOYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-6-15-29-25(31)23(7-2)33-21-13-10-18-14-16-30(26(32)27(3,4)5)24(22(18)17-21)19-8-11-20(28)12-9-19/h8-13,17,23-24H,6-7,14-16H2,1-5H3,(H,29,31).
What are the key properties of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide has a molecular weight of 454.59 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 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is sourced from PubChem (CID 46060579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).