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

C30H28F2N2O4 — CID 126611422

IUPACtert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(-c3ccccc3)c2o1
InChIInChI=1S/C30H28F2N2O4/c1-30(2,3)38-29(36)33-15-23-12-21-11-20(13-25(27(21)37-23)18-7-5-4-6-8-18)24-10-9-19(14-26(24)32)28(35)34-16-22(31)17-34/h4-14,22H,15-17H2,1-3H3,(H,33,36)
InChIKeyYZOGVFIRKZJKHN-UHFFFAOYSA-N
MW518.56 g/mol
LogP6.72
Rot. Bonds5

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

tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 126611422) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate
PubChem CID126611422
Molecular FormulaC30H28F2N2O4
Molecular Weight518.56 g/mol
Exact Mass518.20
IUPAC Nametert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(-c3ccccc3)c2o1
InChIInChI=1S/C30H28F2N2O4/c1-30(2,3)38-29(36)33-15-23-12-21-11-20(13-25(27(21)37-23)18-7-5-4-6-8-18)24-10-9-19(14-26(24)32)28(35)34-16-22(31)17-34/h4-14,22H,15-17H2,1-3H3,(H,33,36)
InChIKeyYZOGVFIRKZJKHN-UHFFFAOYSA-N
XLogP6.72
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate (CID 126611422) is tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CC(F)C4)cc3F)cc(-c3ccccc3)c2o1.
What is the InChIKey of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is YZOGVFIRKZJKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-30(2,3)38-29(36)33-15-23-12-21-11-20(13-25(27(21)37-23)18-7-5-4-6-8-18)24-10-9-19(14-26(24)32)28(35)34-16-22(31)17-34/h4-14,22H,15-17H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 518.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 126611422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).