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

C28H31F2N3O3 — CID 143107719

IUPAC[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)C(N)Cc1cc(F)cc(F)c1)CCN2OC(=O)c1ccccc1
InChIInChI=1S/C28H31F2N3O3/c1-2-18-8-9-26-23(14-18)25(10-11-33(26)36-28(35)20-6-4-3-5-7-20)32-17-27(34)24(31)15-19-12-21(29)16-22(30)13-19/h3-9,12-14,16,24-25,27,32,34H,2,10-11,15,17,31H2,1H3/t24?,25?,27-/m1/s1
InChIKeyJNQPEHNFHVNVFH-JYPDZDFGSA-N
MW495.57 g/mol
LogP4.07
Rot. Bonds9

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

[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate (PubChem CID 143107719) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate
PubChem CID143107719
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)C(N)Cc1cc(F)cc(F)c1)CCN2OC(=O)c1ccccc1
InChIInChI=1S/C28H31F2N3O3/c1-2-18-8-9-26-23(14-18)25(10-11-33(26)36-28(35)20-6-4-3-5-7-20)32-17-27(34)24(31)15-19-12-21(29)16-22(30)13-19/h3-9,12-14,16,24-25,27,32,34H,2,10-11,15,17,31H2,1H3/t24?,25?,27-/m1/s1
InChIKeyJNQPEHNFHVNVFH-JYPDZDFGSA-N
XLogP4.07
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[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
benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70884041
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
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
[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 69197037
phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10074470
(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
[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 69296444
1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea
CID 69296454
phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
CID 70284177

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate?
The IUPAC name of [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate (CID 143107719) is [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate.
What is the SMILES notation for [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate?
The canonical SMILES for [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate is CCc1ccc2c(c1)C(NC[C@@H](O)C(N)Cc1cc(F)cc(F)c1)CCN2OC(=O)c1ccccc1.
What is the InChIKey of [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate?
The InChIKey is JNQPEHNFHVNVFH-JYPDZDFGSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-2-18-8-9-26-23(14-18)25(10-11-33(26)36-28(35)20-6-4-3-5-7-20)32-17-27(34)24(31)15-19-12-21(29)16-22(30)13-19/h3-9,12-14,16,24-25,27,32,34H,2,10-11,15,17,31H2,1H3/t24?,25?,27-/m1/s1.
What are the key properties of [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate?
[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate has a molecular weight of 495.57 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate is sourced from PubChem (CID 143107719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).