N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide

C18H16F2N2O3 — CID 40958043

IUPACN-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide
SMILESCCN1CCOc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O
InChIInChI=1S/C18H16F2N2O3/c1-2-22-7-8-25-16-6-4-12(10-13(16)18(22)24)21-17(23)11-3-5-14(19)15(20)9-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)
InChIKeyRMYQWXOUYLYUHB-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.07
Rot. Bonds3

About N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide

N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide (PubChem CID 40958043) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide
PubChem CID40958043
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC NameN-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide
SMILESCCN1CCOc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O
InChIInChI=1S/C18H16F2N2O3/c1-2-22-7-8-25-16-6-4-12(10-13(16)18(22)24)21-17(23)11-3-5-14(19)15(20)9-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)
InChIKeyRMYQWXOUYLYUHB-UHFFFAOYSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-(trifluoromethyl)benzamide
CID 18571570
2-(4-chlorophenoxy)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)acetamide
CID 16826909
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(4-methoxyphenyl)acetamide
CID 16826905
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826908
methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54655363
N-[(2R,4aS,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54654283
N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54657204
2-[(2S,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656107
N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide
CID 40889500
N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54656433
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
N-(3,4-difluorophenyl)-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109046325

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide?
The IUPAC name of N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide (CID 40958043) is N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide is CCN1CCOc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O.
What is the InChIKey of N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide?
The InChIKey is RMYQWXOUYLYUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c1-2-22-7-8-25-16-6-4-12(10-13(16)18(22)24)21-17(23)11-3-5-14(19)15(20)9-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,23).
What are the key properties of N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide?
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide has a molecular weight of 346.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide is sourced from PubChem (CID 40958043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).