4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C24H26F2N4O3 — CID 59849659

IUPAC4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C24H26F2N4O3/c1-29(2)12-3-4-13-33-24(32)27-19-7-5-6-17(14-19)16-30-23(31)11-10-22(28-30)18-8-9-20(25)21(26)15-18/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,27,32)
InChIKeyIELFGUIIJNGKGQ-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.13
Rot. Bonds9

About 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59849659) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59849659
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C24H26F2N4O3/c1-29(2)12-3-4-13-33-24(32)27-19-7-5-6-17(14-19)16-30-23(31)11-10-22(28-30)18-8-9-20(25)21(26)15-18/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,27,32)
InChIKeyIELFGUIIJNGKGQ-UHFFFAOYSA-N
XLogP4.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59849659) is 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is IELFGUIIJNGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-29(2)12-3-4-13-33-24(32)27-19-7-5-6-17(14-19)16-30-23(31)11-10-22(28-30)18-8-9-20(25)21(26)15-18/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,27,32).
What are the key properties of 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 456.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59849659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).