N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide

C17H18F2N2O3 — CID 166407372

IUPACN-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1
InChIInChI=1S/C17H18F2N2O3/c1-2-14(22)21-12-6-3-5-11(9-12)15(23)20-10-16-13(17(16,18)19)7-4-8-24-16/h2-3,5-6,9,13H,1,4,7-8,10H2,(H,20,23)(H,21,22)/t13-,16+/m1/s1
InChIKeyYAMAQXAYNHBVJZ-CJNGLKHVSA-N
MW336.34 g/mol
LogP2.36
Rot. Bonds5

About N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide

N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 166407372) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
PubChem CID166407372
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC NameN-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1
InChIInChI=1S/C17H18F2N2O3/c1-2-14(22)21-12-6-3-5-11(9-12)15(23)20-10-16-13(17(16,18)19)7-4-8-24-16/h2-3,5-6,9,13H,1,4,7-8,10H2,(H,20,23)(H,21,22)/t13-,16+/m1/s1
InChIKeyYAMAQXAYNHBVJZ-CJNGLKHVSA-N
XLogP2.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166412242
N-[(4-morpholin-4-yloxan-4-yl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166407354
N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 167815089
N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407385
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
3-acetamido-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110745062
3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 166416067
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide
CID 166410817
N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
CID 166407925
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide (CID 166407372) is N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1.
What is the InChIKey of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is YAMAQXAYNHBVJZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-2-14(22)21-12-6-3-5-11(9-12)15(23)20-10-16-13(17(16,18)19)7-4-8-24-16/h2-3,5-6,9,13H,1,4,7-8,10H2,(H,20,23)(H,21,22)/t13-,16+/m1/s1.
What are the key properties of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide?
N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 336.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166407372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).