[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate

C31H37F2N3O3 — CID 142874225

IUPAC[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate
SMILESCC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCN2OC(=O)c1ccccc1
InChIInChI=1S/C31H37F2N3O3/c1-31(2,3)18-20-9-10-28-25(15-20)27(11-12-36(28)39-30(38)22-7-5-4-6-8-22)35-19-29(37)26(34)16-21-13-23(32)17-24(33)14-21/h4-10,13-15,17,26-27,29,35,37H,11-12,16,18-19,34H2,1-3H3/t26-,27?,29+/m0/s1
InChIKeyMKOSKXLCCZVGBM-FOPXBJIPSA-N
MW537.65 g/mol
LogP5.10
Rot. Bonds9

About [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate

[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate (PubChem CID 142874225) has the molecular formula C31H37F2N3O3 and a molecular weight of 537.65 g/mol. Its IUPAC name is [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate
PubChem CID142874225
Molecular FormulaC31H37F2N3O3
Molecular Weight537.65 g/mol
Exact Mass537.28
IUPAC Name[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate
SMILESCC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCN2OC(=O)c1ccccc1
InChIInChI=1S/C31H37F2N3O3/c1-31(2,3)18-20-9-10-28-25(15-20)27(11-12-36(28)39-30(38)22-7-5-4-6-8-22)35-19-29(37)26(34)16-21-13-23(32)17-24(33)14-21/h4-10,13-15,17,26-27,29,35,37H,11-12,16,18-19,34H2,1-3H3/t26-,27?,29+/m0/s1
InChIKeyMKOSKXLCCZVGBM-FOPXBJIPSA-N
XLogP5.10
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate with MolForge

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Related Compounds

[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate
CID 143107719
benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70331010
benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70884041
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-ol
CID 59365392
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
CID 59599357
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 69299378
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol
CID 142904403
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 143107694
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142874188
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate?
The IUPAC name of [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate (CID 142874225) is [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate.
What is the SMILES notation for [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate?
The canonical SMILES for [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate is CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCN2OC(=O)c1ccccc1.
What is the InChIKey of [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate?
The InChIKey is MKOSKXLCCZVGBM-FOPXBJIPSA-N. The full InChI is InChI=1S/C31H37F2N3O3/c1-31(2,3)18-20-9-10-28-25(15-20)27(11-12-36(28)39-30(38)22-7-5-4-6-8-22)35-19-29(37)26(34)16-21-13-23(32)17-24(33)14-21/h4-10,13-15,17,26-27,29,35,37H,11-12,16,18-19,34H2,1-3H3/t26-,27?,29+/m0/s1.
What are the key properties of [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate?
[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate has a molecular weight of 537.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate is sourced from PubChem (CID 142874225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).