6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C20H22ClFN2O3 — CID 46522593

IUPAC6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1cccc(F)c1
InChIInChI=1S/C20H22ClFN2O3/c1-24(2)17(13-5-3-6-15(22)9-13)12-23-20(25)14-10-16(21)19-18(11-14)26-7-4-8-27-19/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,23,25)
InChIKeyLYILOBMXXNGIKI-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.67
Rot. Bonds5

About 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 46522593) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID46522593
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1cccc(F)c1
InChIInChI=1S/C20H22ClFN2O3/c1-24(2)17(13-5-3-6-15(22)9-13)12-23-20(25)14-10-16(21)19-18(11-14)26-7-4-8-27-19/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,23,25)
InChIKeyLYILOBMXXNGIKI-UHFFFAOYSA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46437367
6-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55406860
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46422139
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
4-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(methylsulfamoyl)benzamide
CID 42907160
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 60520260
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 46522593) is 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1cccc(F)c1.
What is the InChIKey of 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is LYILOBMXXNGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-24(2)17(13-5-3-6-15(22)9-13)12-23-20(25)14-10-16(21)19-18(11-14)26-7-4-8-27-19/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,23,25).
What are the key properties of 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 392.86 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 46522593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).