N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide

C18H18FNO3 — CID 4653721

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18FNO3/c1-12(20-18(21)14-5-2-3-6-15(14)19)13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)
InChIKeyZZMNADVSOQRGRA-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.48
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide (PubChem CID 4653721) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
PubChem CID4653721
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18FNO3/c1-12(20-18(21)14-5-2-3-6-15(14)19)13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)
InChIKeyZZMNADVSOQRGRA-UHFFFAOYSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
CID 97141168
N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
CID 1310709
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
2-fluoro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 46590164
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide (CID 4653721) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide is CC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide?
The InChIKey is ZZMNADVSOQRGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(20-18(21)14-5-2-3-6-15(14)19)13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide has a molecular weight of 315.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 4653721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).