N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide

C20H15F3N4O2 — CID 169279182

IUPACN-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
SMILESCC(c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cccn2c1
InChIInChI=1S/C20H15F3N4O2/c1-10(18-12-7-15(22)16(23)8-13(12)19(28)25-24-18)26(2)20(29)11-6-17-14(21)4-3-5-27(17)9-11/h3-10H,1-2H3,(H,25,28)
InChIKeyCVALKHGGBJLXBE-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.43
Rot. Bonds3

About N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide

N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide (PubChem CID 169279182) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
PubChem CID169279182
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC NameN-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
SMILESCC(c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cccn2c1
InChIInChI=1S/C20H15F3N4O2/c1-10(18-12-7-15(22)16(23)8-13(12)19(28)25-24-18)26(2)20(29)11-6-17-14(21)4-3-5-27(17)9-11/h3-10H,1-2H3,(H,25,28)
InChIKeyCVALKHGGBJLXBE-UHFFFAOYSA-N
XLogP3.43
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169278995
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279197
4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279209
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-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 169279289
N-[(1R)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169279207
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169058729
N-[(1R)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 166526823
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
The IUPAC name of N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide (CID 169279182) is N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide.
What is the SMILES notation for N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
The canonical SMILES for N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide is CC(c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cccn2c1.
What is the InChIKey of N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
The InChIKey is CVALKHGGBJLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-10(18-12-7-15(22)16(23)8-13(12)19(28)25-24-18)26(2)20(29)11-6-17-14(21)4-3-5-27(17)9-11/h3-10H,1-2H3,(H,25,28).
What are the key properties of N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide is sourced from PubChem (CID 169279182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).