tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate

C20H17F3N2O4 — CID 19434972

IUPACtert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(=O)c3c(N)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C20H17F3N2O4/c1-20(2,3)29-19(27)25-13-5-4-9(6-10(13)21)15-8-14(26)16-17(24)11(22)7-12(23)18(16)28-15/h4-8H,24H2,1-3H3,(H,25,27)
InChIKeyIMAODYYMUJJYLY-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate

tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate (PubChem CID 19434972) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate
PubChem CID19434972
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Nametert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(=O)c3c(N)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C20H17F3N2O4/c1-20(2,3)29-19(27)25-13-5-4-9(6-10(13)21)15-8-14(26)16-17(24)11(22)7-12(23)18(16)28-15/h4-8H,24H2,1-3H3,(H,25,27)
InChIKeyIMAODYYMUJJYLY-UHFFFAOYSA-N
XLogP4.81
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434934
5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one
CID 19434846
N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434995
ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate
CID 19435006
N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434948
N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434997
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate
CID 150705416
N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434789
5-amino-2-(4-amino-3,5-dibromophenyl)-6,8-difluorochromen-4-one
CID 19434996
tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
CID 159153378
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
CID 168537909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate (CID 19434972) is tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(=O)c3c(N)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate?
The InChIKey is IMAODYYMUJJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-20(2,3)29-19(27)25-13-5-4-9(6-10(13)21)15-8-14(26)16-17(24)11(22)7-12(23)18(16)28-15/h4-8H,24H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate?
tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate has a molecular weight of 406.36 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 19434972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).