tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate

C24H23ClF2N2O4 — CID 126611427

IUPACtert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(Cl)c2o1
InChIInChI=1S/C24H23ClF2N2O4/c1-24(2,3)33-23(31)28-10-17-7-15-6-14(8-19(25)21(15)32-17)18-5-4-13(9-20(18)27)22(30)29-11-16(26)12-29/h4-9,16H,10-12H2,1-3H3,(H,28,31)
InChIKeyZGCXWNGXVALEOQ-UHFFFAOYSA-N
MW476.91 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 126611427) has the molecular formula C24H23ClF2N2O4 and a molecular weight of 476.91 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
PubChem CID126611427
Molecular FormulaC24H23ClF2N2O4
Molecular Weight476.91 g/mol
Exact Mass476.13
IUPAC Nametert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(Cl)c2o1
InChIInChI=1S/C24H23ClF2N2O4/c1-24(2,3)33-23(31)28-10-17-7-15-6-14(8-19(25)21(15)32-17)18-5-4-13(9-20(18)27)22(30)29-11-16(26)12-29/h4-9,16H,10-12H2,1-3H3,(H,28,31)
InChIKeyZGCXWNGXVALEOQ-UHFFFAOYSA-N
XLogP5.71
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 153469766
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
CID 163364010
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride
CID 158332712
tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 146887038
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate
CID 143081931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate (CID 126611427) is tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(Cl)c2o1.
What is the InChIKey of tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is ZGCXWNGXVALEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O4/c1-24(2,3)33-23(31)28-10-17-7-15-6-14(8-19(25)21(15)32-17)18-5-4-13(9-20(18)27)22(30)29-11-16(26)12-29/h4-9,16H,10-12H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 476.91 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 126611427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).