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

C25H31FN2O3 — CID 93336131

IUPAC(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2
InChIInChI=1S/C25H31FN2O3/c1-15(2)25(30)28-13-12-18-8-11-21(31-17(5)24(29)27-16(3)4)14-22(18)23(28)19-6-9-20(26)10-7-19/h6-11,14-17,23H,12-13H2,1-5H3,(H,27,29)/t17-,23+/m0/s1
InChIKeyUUXRMRNBRYXQEM-GAJHUEQPSA-N
MW426.53 g/mol
LogP4.25
Rot. Bonds6

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

(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide (PubChem CID 93336131) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
PubChem CID93336131
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2
InChIInChI=1S/C25H31FN2O3/c1-15(2)25(30)28-13-12-18-8-11-21(31-17(5)24(29)27-16(3)4)14-22(18)23(28)19-6-9-20(26)10-7-19/h6-11,14-17,23H,12-13H2,1-5H3,(H,27,29)/t17-,23+/m0/s1
InChIKeyUUXRMRNBRYXQEM-GAJHUEQPSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057950
(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
CID 93335792
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 93291523
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 93336206
2-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057830
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 46058026
2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-propan-2-ylpropanamide
CID 42859794
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 93335359
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291709
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92988406
2-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 42860589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide (CID 93336131) is (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2.
What is the InChIKey of (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide?
The InChIKey is UUXRMRNBRYXQEM-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-15(2)25(30)28-13-12-18-8-11-21(31-17(5)24(29)27-16(3)4)14-22(18)23(28)19-6-9-20(26)10-7-19/h6-11,14-17,23H,12-13H2,1-5H3,(H,27,29)/t17-,23+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide?
(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide has a molecular weight of 426.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide is sourced from PubChem (CID 93336131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).