N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H21F2N3O4 — CID 46952423

IUPACN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21F2N3O4/c1-2-16(26-23(30)15-4-7-20-21(12-15)32-10-9-31-20)13-28-22(29)8-6-19(27-28)14-3-5-17(24)18(25)11-14/h3-8,11-12,16H,2,9-10,13H2,1H3,(H,26,30)/t16-/m0/s1
InChIKeyOOCKROFXOKYCMU-INIZCTEOSA-N
MW441.43 g/mol
LogP3.17
Rot. Bonds6

About N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 46952423) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID46952423
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21F2N3O4/c1-2-16(26-23(30)15-4-7-20-21(12-15)32-10-9-31-20)13-28-22(29)8-6-19(27-28)14-3-5-17(24)18(25)11-14/h3-8,11-12,16H,2,9-10,13H2,1H3,(H,26,30)/t16-/m0/s1
InChIKeyOOCKROFXOKYCMU-INIZCTEOSA-N
XLogP3.17
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]oxolane-2-carboxamide
CID 51494130
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 46959330
N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide
CID 46950501
2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide
CID 95791753
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
2-ethyl-6-(4-fluoro-3-hydroxyphenyl)pyridazin-3-one
CID 82105419

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 46952423) is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OOCKROFXOKYCMU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-2-16(26-23(30)15-4-7-20-21(12-15)32-10-9-31-20)13-28-22(29)8-6-19(27-28)14-3-5-17(24)18(25)11-14/h3-8,11-12,16H,2,9-10,13H2,1H3,(H,26,30)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 46952423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).