tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate

C23H30FIN4O3 — CID 123837358

IUPACtert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2=CC(F)CN(C(N)=O)/C2=N\c2cccc(I)c2)CC1
InChIInChI=1S/C23H30FIN4O3/c1-23(2,3)32-22(31)28-17-9-7-14(8-10-17)19-11-15(24)13-29(21(26)30)20(19)27-18-6-4-5-16(25)12-18/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,26,30)(H,28,31)/b27-20-
InChIKeyXAFMCEBCQDYUSJ-OOAXWGSJSA-N
MW556.42 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate (PubChem CID 123837358) has the molecular formula C23H30FIN4O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate
PubChem CID123837358
Molecular FormulaC23H30FIN4O3
Molecular Weight556.42 g/mol
Exact Mass556.13
IUPAC Nametert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2=CC(F)CN(C(N)=O)/C2=N\c2cccc(I)c2)CC1
InChIInChI=1S/C23H30FIN4O3/c1-23(2,3)32-22(31)28-17-9-7-14(8-10-17)19-11-15(24)13-29(21(26)30)20(19)27-18-6-4-5-16(25)12-18/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,26,30)(H,28,31)/b27-20-
InChIKeyXAFMCEBCQDYUSJ-OOAXWGSJSA-N
XLogP5.06
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate (CID 123837358) is tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C2=CC(F)CN(C(N)=O)/C2=N\c2cccc(I)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate?
The InChIKey is XAFMCEBCQDYUSJ-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H30FIN4O3/c1-23(2,3)32-22(31)28-17-9-7-14(8-10-17)19-11-15(24)13-29(21(26)30)20(19)27-18-6-4-5-16(25)12-18/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,26,30)(H,28,31)/b27-20-.
What are the key properties of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate has a molecular weight of 556.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 123837358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).