tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate

C29H26F2N4O3 — CID 154629000

IUPACtert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2nc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C29H26F2N4O3/c1-29(2,3)38-28(37)35-24(12-16-10-19(30)14-20(31)11-16)26-25(33-22-6-4-5-7-23(22)34-26)17-8-9-18-15-32-27(36)21(18)13-17/h4-11,13-14,24H,12,15H2,1-3H3,(H,32,36)(H,35,37)/t24-/m0/s1
InChIKeyNQYIYDCSCPUXKX-DEOSSOPVSA-N
MW516.55 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate (PubChem CID 154629000) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
PubChem CID154629000
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2nc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C29H26F2N4O3/c1-29(2,3)38-28(37)35-24(12-16-10-19(30)14-20(31)11-16)26-25(33-22-6-4-5-7-23(22)34-26)17-8-9-18-15-32-27(36)21(18)13-17/h4-11,13-14,24H,12,15H2,1-3H3,(H,32,36)(H,35,37)/t24-/m0/s1
InChIKeyNQYIYDCSCPUXKX-DEOSSOPVSA-N
XLogP5.63
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 71185134
tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466289
tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154628958
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 154628975
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185281
tert-butyl N-[(1S)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate;tert-butyl N-[(1R)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 157189796
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
CID 162530480
tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate (CID 154629000) is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2nc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate?
The InChIKey is NQYIYDCSCPUXKX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-29(2,3)38-28(37)35-24(12-16-10-19(30)14-20(31)11-16)26-25(33-22-6-4-5-7-23(22)34-26)17-8-9-18-15-32-27(36)21(18)13-17/h4-11,13-14,24H,12,15H2,1-3H3,(H,32,36)(H,35,37)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate has a molecular weight of 516.55 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate is sourced from PubChem (CID 154629000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).