N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

C17H14BrN3O2 — CID 18111460

IUPACN-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H14BrN3O2/c1-21(10-11-6-8-12(18)9-7-11)17(23)15-13-4-2-3-5-14(13)16(22)20-19-15/h2-9H,10H2,1H3,(H,20,22)
InChIKeyRWCGUDYHFKMOKW-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.96
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 18111460) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID18111460
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H14BrN3O2/c1-21(10-11-6-8-12(18)9-7-11)17(23)15-13-4-2-3-5-14(13)16(22)20-19-15/h2-9H,10H2,1H3,(H,20,22)
InChIKeyRWCGUDYHFKMOKW-UHFFFAOYSA-N
XLogP2.96
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 43003333
N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
CID 27788102
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 24682450
N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
CID 64510670
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 115969083
N-[(4-fluorophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 51162817
4-amino-N-[(4-bromophenyl)methyl]-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076563
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (CID 18111460) is N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is RWCGUDYHFKMOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-21(10-11-6-8-12(18)9-7-11)17(23)15-13-4-2-3-5-14(13)16(22)20-19-15/h2-9H,10H2,1H3,(H,20,22).
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 372.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 18111460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).