tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

C28H29ClFN3O4 — CID 168860378

IUPACtert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCNc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H29ClFN3O4/c1-27(2,3)37-26(35)33-15-28(16-8-6-5-7-9-16)14-18-21(36-28)13-11-19(29)22(18)23-17(25(31)34)10-12-20(32-4)24(23)30/h5-13,32H,14-15H2,1-4H3,(H2,31,34)(H,33,35)
InChIKeyKZEZDCUDVCCQLC-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 168860378) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID168860378
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC Nametert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCNc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H29ClFN3O4/c1-27(2,3)37-26(35)33-15-28(16-8-6-5-7-9-16)14-18-21(36-28)13-11-19(29)22(18)23-17(25(31)34)10-12-20(32-4)24(23)30/h5-13,32H,14-15H2,1-4H3,(H2,31,34)(H,33,35)
InChIKeyKZEZDCUDVCCQLC-UHFFFAOYSA-N
XLogP5.64
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 168860378) is tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is CNc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F.
What is the InChIKey of tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is KZEZDCUDVCCQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-27(2,3)37-26(35)33-15-28(16-8-6-5-7-9-16)14-18-21(36-28)13-11-19(29)22(18)23-17(25(31)34)10-12-20(32-4)24(23)30/h5-13,32H,14-15H2,1-4H3,(H2,31,34)(H,33,35).
What are the key properties of tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 526.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 168860378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).