(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide

C27H35FN2O3 — CID 93334385

IUPAC(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NC(C)C
InChIInChI=1S/C27H35FN2O3/c1-6-24(27(32)29-18(4)5)33-22-11-10-19-12-13-30(25(31)14-17(2)3)26(23(19)16-22)20-8-7-9-21(28)15-20/h7-11,15-18,24,26H,6,12-14H2,1-5H3,(H,29,32)/t24-,26-/m1/s1
InChIKeyNBFNJHVWIHKRIJ-AOYPEHQESA-N
MW454.59 g/mol
LogP5.03
Rot. Bonds8

About (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide

(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide (PubChem CID 93334385) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
PubChem CID93334385
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NC(C)C
InChIInChI=1S/C27H35FN2O3/c1-6-24(27(32)29-18(4)5)33-22-11-10-19-12-13-30(25(31)14-17(2)3)26(23(19)16-22)20-8-7-9-21(28)15-20/h7-11,15-18,24,26H,6,12-14H2,1-5H3,(H,29,32)/t24-,26-/m1/s1
InChIKeyNBFNJHVWIHKRIJ-AOYPEHQESA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334384
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93335513
(2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 92988397
(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-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057830
(2R)-N-cyclopropyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335533
1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92987860
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 46057798
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 42860017
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93291680

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide (CID 93334385) is (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NC(C)C.
What is the InChIKey of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?
The InChIKey is NBFNJHVWIHKRIJ-AOYPEHQESA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-6-24(27(32)29-18(4)5)33-22-11-10-19-12-13-30(25(31)14-17(2)3)26(23(19)16-22)20-8-7-9-21(28)15-20/h7-11,15-18,24,26H,6,12-14H2,1-5H3,(H,29,32)/t24-,26-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide has a molecular weight of 454.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide is sourced from PubChem (CID 93334385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).