3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

C21H21FN2O3 — CID 126782233

IUPAC3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C21H21FN2O3/c1-12-6-7-13(20(25)24-18-11-14-8-9-19(18)27-14)10-17(12)23-21(26)15-4-2-3-5-16(15)22/h2-7,10,14,18-19H,8-9,11H2,1H3,(H,23,26)(H,24,25)/t14-,18-,19+/m1/s1
InChIKeyNMWYCJBURMGJDA-ZMYBRWDISA-N
MW368.41 g/mol
LogP3.44
Rot. Bonds4

About 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 126782233) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID126782233
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C21H21FN2O3/c1-12-6-7-13(20(25)24-18-11-14-8-9-19(18)27-14)10-17(12)23-21(26)15-4-2-3-5-16(15)22/h2-7,10,14,18-19H,8-9,11H2,1H3,(H,23,26)(H,24,25)/t14-,18-,19+/m1/s1
InChIKeyNMWYCJBURMGJDA-ZMYBRWDISA-N
XLogP3.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230189
3-[(2-fluorobenzoyl)amino]-4-methyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55687433
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056
4-fluoro-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 112702474
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-sulfamoylbenzamide
CID 80611769
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
CID 97249445
3-fluoro-2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80732424
3-[(2-fluorobenzoyl)amino]-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methylbenzamide
CID 172670156
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
3-hydroxy-4-iodo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113434890
N-(3-chloro-2-methylphenyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 38953535

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (CID 126782233) is 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is NMWYCJBURMGJDA-ZMYBRWDISA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-12-6-7-13(20(25)24-18-11-14-8-9-19(18)27-14)10-17(12)23-21(26)15-4-2-3-5-16(15)22/h2-7,10,14,18-19H,8-9,11H2,1H3,(H,23,26)(H,24,25)/t14-,18-,19+/m1/s1.
What are the key properties of 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 368.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 126782233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).