N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide

C21H21ClN2O4 — CID 9405788

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1N1CCCC1=O
InChIInChI=1S/C21H21ClN2O4/c22-16-11-14(12-18-20(16)28-10-4-9-27-18)13-23-21(26)15-5-1-2-6-17(15)24-8-3-7-19(24)25/h1-2,5-6,11-12H,3-4,7-10,13H2,(H,23,26)
InChIKeyUPILPRBOVUKMRN-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.56
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 9405788) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID9405788
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1N1CCCC1=O
InChIInChI=1S/C21H21ClN2O4/c22-16-11-14(12-18-20(16)28-10-4-9-27-18)13-23-21(26)15-5-1-2-6-17(15)24-8-3-7-19(24)25/h1-2,5-6,11-12H,3-4,7-10,13H2,(H,23,26)
InChIKeyUPILPRBOVUKMRN-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
2-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589720
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 31740367
N-(2-amino-2-oxoethyl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9297068
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517413
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]quinoline-4-carboxamide
CID 112821366
N-[2-(4-chlorophenoxy)ethyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9297806
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
CID 112821362

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide (CID 9405788) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1N1CCCC1=O.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is UPILPRBOVUKMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-16-11-14(12-18-20(16)28-10-4-9-27-18)13-23-21(26)15-5-1-2-6-17(15)24-8-3-7-19(24)25/h1-2,5-6,11-12H,3-4,7-10,13H2,(H,23,26).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 400.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 9405788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).