tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate

C23H24FN3O3 — CID 175406426

IUPACtert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)CCNC3=O)cc1F
InChIInChI=1S/C23H24FN3O3/c1-23(2,3)30-22(29)27-18(13-25)11-17-5-4-15(12-20(17)24)14-6-7-19-16(10-14)8-9-26-21(19)28/h4-7,10,12,18H,8-9,11H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyHPPFNAKSBIEHSL-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate

tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate (PubChem CID 175406426) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate
PubChem CID175406426
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Nametert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)CCNC3=O)cc1F
InChIInChI=1S/C23H24FN3O3/c1-23(2,3)30-22(29)27-18(13-25)11-17-5-4-15(12-20(17)24)14-6-7-19-16(10-14)8-9-26-21(19)28/h4-7,10,12,18H,8-9,11H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyHPPFNAKSBIEHSL-UHFFFAOYSA-N
XLogP3.74
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
CID 175210971
tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate
CID 162738562
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406186
tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 146573319
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-2,3-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176511011
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406267
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406107
tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123308361
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406278
6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70289048
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate (CID 175406426) is tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)CCNC3=O)cc1F.
What is the InChIKey of tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate?
The InChIKey is HPPFNAKSBIEHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-23(2,3)30-22(29)27-18(13-25)11-17-5-4-15(12-20(17)24)14-6-7-19-16(10-14)8-9-26-21(19)28/h4-7,10,12,18H,8-9,11H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate?
tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate has a molecular weight of 409.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 175406426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).