N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide

C18H16ClF2NO4 — CID 9048850

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H16ClF2NO4/c19-14-7-11(8-15-16(14)25-6-2-5-24-15)10-22-17(23)12-3-1-4-13(9-12)26-18(20)21/h1,3-4,7-9,18H,2,5-6,10H2,(H,22,23)
InChIKeySSWLXFVGSYVACT-UHFFFAOYSA-N
MW383.78 g/mol
LogP4.03
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide (PubChem CID 9048850) has the molecular formula C18H16ClF2NO4 and a molecular weight of 383.78 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
PubChem CID9048850
Molecular FormulaC18H16ClF2NO4
Molecular Weight383.78 g/mol
Exact Mass383.07
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H16ClF2NO4/c19-14-7-11(8-15-16(14)25-6-2-5-24-15)10-22-17(23)12-3-1-4-13(9-12)26-18(20)21/h1,3-4,7-9,18H,2,5-6,10H2,(H,22,23)
InChIKeySSWLXFVGSYVACT-UHFFFAOYSA-N
XLogP4.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9405471
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 42008082
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 17427985
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
CID 31739195
N-[(4-chlorophenyl)methyl]-3-(difluoromethoxy)benzamide
CID 2092118
3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55876508
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide (CID 9048850) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide?
The InChIKey is SSWLXFVGSYVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO4/c19-14-7-11(8-15-16(14)25-6-2-5-24-15)10-22-17(23)12-3-1-4-13(9-12)26-18(20)21/h1,3-4,7-9,18H,2,5-6,10H2,(H,22,23).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide has a molecular weight of 383.78 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide is sourced from PubChem (CID 9048850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).