N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C21H21ClN2O4 — CID 18124216

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c22-16-11-18-19(28-10-2-9-27-18)12-17(16)23-21(26)15-6-4-14(5-7-15)13-24-8-1-3-20(24)25/h4-7,11-12H,1-3,8-10,13H2,(H,23,26)
InChIKeyVVTWWGXUOKHWMW-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.88
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 18124216) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID18124216
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c22-16-11-18-19(28-10-2-9-27-18)12-17(16)23-21(26)15-6-4-14(5-7-15)13-24-8-1-3-20(24)25/h4-7,11-12H,1-3,8-10,13H2,(H,23,26)
InChIKeyVVTWWGXUOKHWMW-UHFFFAOYSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-oxopyrrolidin-1-yl)methyl]-N-(2,4,5-trichlorophenyl)benzamide
CID 94872752
N-(2,5-dichlorophenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
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N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
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CID 39996091
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CID 24614256
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55380941
N-(5-methyl-1H-pyrazol-4-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 71935838
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzamide
CID 36666249
N-(2-chlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9032159
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-piperidin-1-ylphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 18124216) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is VVTWWGXUOKHWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-16-11-18-19(28-10-2-9-27-18)12-17(16)23-21(26)15-6-4-14(5-7-15)13-24-8-1-3-20(24)25/h4-7,11-12H,1-3,8-10,13H2,(H,23,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 400.86 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 18124216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).