N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H21ClN2O4 — CID 55460844

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3cc4c(cc3Cl)OCCCO4)CC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-13-3-5-15(6-4-13)24-12-14(9-20(24)25)21(26)23-17-11-19-18(10-16(17)22)27-7-2-8-28-19/h3-6,10-11,14H,2,7-9,12H2,1H3,(H,23,26)
InChIKeyDDGFCRJWYXHBJJ-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.80
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55460844) 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)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55460844
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3cc4c(cc3Cl)OCCCO4)CC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-13-3-5-15(6-4-13)24-12-14(9-20(24)25)21(26)23-17-11-19-18(10-16(17)22)27-7-2-8-28-19/h3-6,10-11,14H,2,7-9,12H2,1H3,(H,23,26)
InChIKeyDDGFCRJWYXHBJJ-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4779713
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119618817
(3S)-N-(2-chlorophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 715111
1-(4-methylphenyl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108793691
(3R)-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 880261
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22107880
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41077095
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51553370
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 691180
N-(3-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3098865

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55460844) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3cc4c(cc3Cl)OCCCO4)CC2=O)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DDGFCRJWYXHBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13-3-5-15(6-4-13)24-12-14(9-20(24)25)21(26)23-17-11-19-18(10-16(17)22)27-7-2-8-28-19/h3-6,10-11,14H,2,7-9,12H2,1H3,(H,23,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 3.80, 3 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)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55460844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).