tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate

C24H30F2N2O3 — CID 66703604

IUPACtert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H30F2N2O3/c1-24(2,3)31-23(30)27-21(13-18-12-19(25)8-9-20(18)26)22(29)15-28-11-10-16-6-4-5-7-17(16)14-28/h4-9,12,21-22,29H,10-11,13-15H2,1-3H3,(H,27,30)/t21-,22-/m1/s1
InChIKeyFZKIFEIJPSUNMJ-FGZHOGPDSA-N
MW432.51 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 66703604) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate
PubChem CID66703604
Molecular FormulaC24H30F2N2O3
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H30F2N2O3/c1-24(2,3)31-23(30)27-21(13-18-12-19(25)8-9-20(18)26)22(29)15-28-11-10-16-6-4-5-7-17(16)14-28/h4-9,12,21-22,29H,10-11,13-15H2,1-3H3,(H,27,30)/t21-,22-/m1/s1
InChIKeyFZKIFEIJPSUNMJ-FGZHOGPDSA-N
XLogP3.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58075960
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate (CID 66703604) is tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate?
The InChIKey is FZKIFEIJPSUNMJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c1-24(2,3)31-23(30)27-21(13-18-12-19(25)8-9-20(18)26)22(29)15-28-11-10-16-6-4-5-7-17(16)14-28/h4-9,12,21-22,29H,10-11,13-15H2,1-3H3,(H,27,30)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 432.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 66703604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).