tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate

C22H22F2N4O3 — CID 134344870

IUPACtert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C22H22F2N4O3/c1-22(2,3)31-21(30)28-19(10-13-8-14(23)11-15(24)9-13)20(29)27-16-4-5-17-18(12-16)26-7-6-25-17/h4-9,11-12,19H,10H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyIMMMHXCMRAHOAD-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate

tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate (PubChem CID 134344870) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate
PubChem CID134344870
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Nametert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C22H22F2N4O3/c1-22(2,3)31-21(30)28-19(10-13-8-14(23)11-15(24)9-13)20(29)27-16-4-5-17-18(12-16)26-7-6-25-17/h4-9,11-12,19H,10H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyIMMMHXCMRAHOAD-UHFFFAOYSA-N
XLogP3.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate
CID 122647430
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate (CID 134344870) is tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)Nc1ccc2nccnc2c1.
What is the InChIKey of tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate?
The InChIKey is IMMMHXCMRAHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-22(2,3)31-21(30)28-19(10-13-8-14(23)11-15(24)9-13)20(29)27-16-4-5-17-18(12-16)26-7-6-25-17/h4-9,11-12,19H,10H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate?
tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate has a molecular weight of 428.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 134344870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).