6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

C22H21BrFNO3 — CID 19120202

IUPAC6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2F)CC2CCCO2)oc2cc(Br)ccc12
InChIInChI=1S/C22H21BrFNO3/c1-14-18-9-8-16(23)11-20(18)28-21(14)22(26)25(13-17-6-4-10-27-17)12-15-5-2-3-7-19(15)24/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3
InChIKeyFQZLFGAEYPPEEA-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.46
Rot. Bonds5

About 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 19120202) has the molecular formula C22H21BrFNO3 and a molecular weight of 446.32 g/mol. Its IUPAC name is 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID19120202
Molecular FormulaC22H21BrFNO3
Molecular Weight446.32 g/mol
Exact Mass445.07
IUPAC Name6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2F)CC2CCCO2)oc2cc(Br)ccc12
InChIInChI=1S/C22H21BrFNO3/c1-14-18-9-8-16(23)11-20(18)28-21(14)22(26)25(13-17-6-4-10-27-17)12-15-5-2-3-7-19(15)24/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3
InChIKeyFQZLFGAEYPPEEA-UHFFFAOYSA-N
XLogP5.46
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120010
7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide
CID 43843453
N-[(4-fluorophenyl)methyl]-3,5,6-trimethyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19120160
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
N-[(2-fluorophenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3221325
2-(4-bromophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120014
3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 29349444
3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 19120180
5-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 55391194
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 40776188
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 19120202) is 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2ccccc2F)CC2CCCO2)oc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is FQZLFGAEYPPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO3/c1-14-18-9-8-16(23)11-20(18)28-21(14)22(26)25(13-17-6-4-10-27-17)12-15-5-2-3-7-19(15)24/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3.
What are the key properties of 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?
6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 446.32 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19120202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).