tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate

C24H26ClF2N3O3 — CID 171524578

IUPACtert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2F)C(C)(c2cccc(Cl)c2F)CNC3=O)C1
InChIInChI=1S/C24H26ClF2N3O3/c1-23(2,3)33-22(32)30-10-13(11-30)29-17-9-8-14-18(20(17)27)24(4,12-28-21(14)31)15-6-5-7-16(25)19(15)26/h5-9,13,29H,10-12H2,1-4H3,(H,28,31)
InChIKeyVKXOEFUCNFRWNB-UHFFFAOYSA-N
MW477.94 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate (PubChem CID 171524578) has the molecular formula C24H26ClF2N3O3 and a molecular weight of 477.94 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
PubChem CID171524578
Molecular FormulaC24H26ClF2N3O3
Molecular Weight477.94 g/mol
Exact Mass477.16
IUPAC Nametert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2F)C(C)(c2cccc(Cl)c2F)CNC3=O)C1
InChIInChI=1S/C24H26ClF2N3O3/c1-23(2,3)33-22(32)30-10-13(11-30)29-17-9-8-14-18(20(17)27)24(4,12-28-21(14)31)15-6-5-7-16(25)19(15)26/h5-9,13,29H,10-12H2,1-4H3,(H,28,31)
InChIKeyVKXOEFUCNFRWNB-UHFFFAOYSA-N
XLogP4.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 171608595
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-2,3-dihydro-2,7-naphthyridin-1-one
CID 171524579
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane
CID 171524310
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 138578594
3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxamide
CID 171524413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate (CID 171524578) is tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2F)C(C)(c2cccc(Cl)c2F)CNC3=O)C1.
What is the InChIKey of tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?
The InChIKey is VKXOEFUCNFRWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O3/c1-23(2,3)33-22(32)30-10-13(11-30)29-17-9-8-14-18(20(17)27)24(4,12-28-21(14)31)15-6-5-7-16(25)19(15)26/h5-9,13,29H,10-12H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate has a molecular weight of 477.94 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 171524578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).