N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C20H19BrN2O4 — CID 39996091

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C20H19BrN2O4/c21-15-10-17-18(27-8-7-26-17)11-16(15)22-20(25)14-4-1-3-13(9-14)12-23-6-2-5-19(23)24/h1,3-4,9-11H,2,5-8,12H2,(H,22,25)
InChIKeyJKLDXPWBBDQJHQ-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.60
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 39996091) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID39996091
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C20H19BrN2O4/c21-15-10-17-18(27-8-7-26-17)11-16(15)22-20(25)14-4-1-3-13(9-14)12-23-6-2-5-19(23)24/h1,3-4,9-11H,2,5-8,12H2,(H,22,25)
InChIKeyJKLDXPWBBDQJHQ-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 36662906
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 17474559
N-(5-bromo-2-morpholin-4-ylphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55407073
N-(2-chlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9032159
N-(2,3-dichlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 51219042
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
CID 51229689
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55750325
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9258728
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 18124216
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
N-(2-benzamidoethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 38231106
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 134062959

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 39996091) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide is O=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(CN2CCCC2=O)c1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is JKLDXPWBBDQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-10-17-18(27-8-7-26-17)11-16(15)22-20(25)14-4-1-3-13(9-14)12-23-6-2-5-19(23)24/h1,3-4,9-11H,2,5-8,12H2,(H,22,25).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 431.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 39996091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).