(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide

C25H31FN2O3 — CID 118940402

IUPAC(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C25H31FN2O3/c1-16(27-25(30)17(2)29)20-7-5-18(6-8-20)12-28-13-21-9-10-22(31-15-19-3-4-19)11-23(21)24(26)14-28/h5-11,16-17,19,24,29H,3-4,12-15H2,1-2H3,(H,27,30)/t16-,17-,24?/m0/s1
InChIKeyVXVROJLTKICIPX-FEVSBGBPSA-N
MW426.53 g/mol
LogP4.06
Rot. Bonds8

About (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide

(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide (PubChem CID 118940402) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
PubChem CID118940402
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C25H31FN2O3/c1-16(27-25(30)17(2)29)20-7-5-18(6-8-20)12-28-13-21-9-10-22(31-15-19-3-4-19)11-23(21)24(26)14-28/h5-11,16-17,19,24,29H,3-4,12-15H2,1-2H3,(H,27,30)/t16-,17-,24?/m0/s1
InChIKeyVXVROJLTKICIPX-FEVSBGBPSA-N
XLogP4.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide (CID 118940402) is (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
The InChIKey is VXVROJLTKICIPX-FEVSBGBPSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-16(27-25(30)17(2)29)20-7-5-18(6-8-20)12-28-13-21-9-10-22(31-15-19-3-4-19)11-23(21)24(26)14-28/h5-11,16-17,19,24,29H,3-4,12-15H2,1-2H3,(H,27,30)/t16-,17-,24?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide?
(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide has a molecular weight of 426.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide is sourced from PubChem (CID 118940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).