5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide

C19H17BrClN3O3 — CID 121048573

IUPAC5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
SMILESCOCCn1nc(CNC(=O)c2cc(Br)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H17BrClN3O3/c1-27-9-8-24-19(26)14-5-3-2-4-13(14)17(23-24)11-22-18(25)15-10-12(20)6-7-16(15)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)
InChIKeyUXTVRRNTCQVSJE-UHFFFAOYSA-N
MW450.72 g/mol
LogP3.39
Rot. Bonds6

About 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide

5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide (PubChem CID 121048573) has the molecular formula C19H17BrClN3O3 and a molecular weight of 450.72 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
PubChem CID121048573
Molecular FormulaC19H17BrClN3O3
Molecular Weight450.72 g/mol
Exact Mass449.01
IUPAC Name5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
SMILESCOCCn1nc(CNC(=O)c2cc(Br)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H17BrClN3O3/c1-27-9-8-24-19(26)14-5-3-2-4-13(14)17(23-24)11-22-18(25)15-10-12(20)6-7-16(15)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)
InChIKeyUXTVRRNTCQVSJE-UHFFFAOYSA-N
XLogP3.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.72
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
CID 121048641
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-methylpropanamide
CID 121048510
1-benzyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048741
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]furan-2-carboxamide
CID 121048633
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048755
3-(dimethylamino)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
CID 121048691
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
CID 121048529
2-(1,2-benzoxazol-3-yl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
CID 121048484
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
CID 121048443
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-oxo-4-phenylbutanamide
CID 121048455

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide (CID 121048573) is 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide is COCCn1nc(CNC(=O)c2cc(Br)ccc2Cl)c2ccccc2c1=O.
What is the InChIKey of 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide?
The InChIKey is UXTVRRNTCQVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O3/c1-27-9-8-24-19(26)14-5-3-2-4-13(14)17(23-24)11-22-18(25)15-10-12(20)6-7-16(15)21/h2-7,10H,8-9,11H2,1H3,(H,22,25).
What are the key properties of 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide?
5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide has a molecular weight of 450.72 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 121048573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).