4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide

C18H14BrF2N3O2 — CID 169279209

IUPAC4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
SMILESC[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrF2N3O2/c1-9(24(2)18(26)10-3-5-11(19)6-4-10)16-12-7-14(20)15(21)8-13(12)17(25)23-22-16/h3-9H,1-2H3,(H,23,25)/t9-/m0/s1
InChIKeyXTHCKHMJTCXPPW-VIFPVBQESA-N
MW422.23 g/mol
LogP3.80
Rot. Bonds3

About 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide

4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide (PubChem CID 169279209) has the molecular formula C18H14BrF2N3O2 and a molecular weight of 422.23 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
PubChem CID169279209
Molecular FormulaC18H14BrF2N3O2
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC Name4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
SMILESC[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrF2N3O2/c1-9(24(2)18(26)10-3-5-11(19)6-4-10)16-12-7-14(20)15(21)8-13(12)17(25)23-22-16/h3-9H,1-2H3,(H,23,25)/t9-/m0/s1
InChIKeyXTHCKHMJTCXPPW-VIFPVBQESA-N
XLogP3.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279197
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 169279289
4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide
CID 169279170
N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide
CID 169279131
N-[(1R)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169279207
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169279182
8-chloro-N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169278995
4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide
CID 169058838
N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 169278989
3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
CID 169279038
(2R)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 169279023
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide (CID 169279209) is 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide is C[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide?
The InChIKey is XTHCKHMJTCXPPW-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14BrF2N3O2/c1-9(24(2)18(26)10-3-5-11(19)6-4-10)16-12-7-14(20)15(21)8-13(12)17(25)23-22-16/h3-9H,1-2H3,(H,23,25)/t9-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide?
4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide has a molecular weight of 422.23 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 169279209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).