N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C19H19FN2O4 — CID 17397187

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19FN2O4/c1-22(12-18(23)21-15-6-4-14(20)5-7-15)19(24)13-3-8-16-17(11-13)26-10-2-9-25-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
InChIKeyQPCQODSUXMHDJU-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.70
Rot. Bonds4

About N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 17397187) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID17397187
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19FN2O4/c1-22(12-18(23)21-15-6-4-14(20)5-7-15)19(24)13-3-8-16-17(11-13)26-10-2-9-25-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
InChIKeyQPCQODSUXMHDJU-UHFFFAOYSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(4-fluorophenyl)acetamide
CID 113178483
3-acetamido-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9441407
N-(2-anilino-2-oxoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 86979366
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 8503139
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylfuran-3-carboxamide
CID 17452813
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9479956
N-[2-(4-fluoroanilino)-2-oxoethyl]-N,4-dimethyl-3-sulfamoylbenzamide
CID 9089681
(2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide
CID 9440816
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 17437337
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 9426942

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 17397187) is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is QPCQODSUXMHDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-22(12-18(23)21-15-6-4-14(20)5-7-15)19(24)13-3-8-16-17(11-13)26-10-2-9-25-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,23).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 358.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 17397187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).