N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide

C18H17BrN2O4 — CID 66786920

IUPACN-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide
SMILESCOc1cc2c(c(Br)c1OC)CN(CNC(=O)c1ccccc1)C2=O
InChIInChI=1S/C18H17BrN2O4/c1-24-14-8-12-13(15(19)16(14)25-2)9-21(18(12)23)10-20-17(22)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyXZNJOZRVLKMPGH-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.81
Rot. Bonds5

About N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide

N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide (PubChem CID 66786920) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide
PubChem CID66786920
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC NameN-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide
SMILESCOc1cc2c(c(Br)c1OC)CN(CNC(=O)c1ccccc1)C2=O
InChIInChI=1S/C18H17BrN2O4/c1-24-14-8-12-13(15(19)16(14)25-2)9-21(18(12)23)10-20-17(22)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyXZNJOZRVLKMPGH-UHFFFAOYSA-N
XLogP2.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[4-(dibutylamino)butyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 68860818
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 68860787
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-[3-oxo-3-(3,4,5-trimethoxyanilino)propyl]benzamide
CID 17154620
4-bromo-2-[5-(diethylamino)pentan-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
CID 68860813
N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The IUPAC name of N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide (CID 66786920) is N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide is COc1cc2c(c(Br)c1OC)CN(CNC(=O)c1ccccc1)C2=O.
What is the InChIKey of N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The InChIKey is XZNJOZRVLKMPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-24-14-8-12-13(15(19)16(14)25-2)9-21(18(12)23)10-20-17(22)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide?
N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide has a molecular weight of 405.25 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 66786920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).