3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C23H25FN4O3 — CID 59849751

IUPAC3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1
InChIInChI=1S/C23H25FN4O3/c1-27(2)13-4-14-31-23(30)25-20-6-3-5-17(15-20)16-28-22(29)12-11-21(26-28)18-7-9-19(24)10-8-18/h3,5-12,15H,4,13-14,16H2,1-2H3,(H,25,30)
InChIKeyKCAPWBJRKSKHSZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.60
Rot. Bonds8

About 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59849751) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59849751
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1
InChIInChI=1S/C23H25FN4O3/c1-27(2)13-4-14-31-23(30)25-20-6-3-5-17(15-20)16-28-22(29)12-11-21(26-28)18-7-9-19(24)10-8-18/h3,5-12,15H,4,13-14,16H2,1-2H3,(H,25,30)
InChIKeyKCAPWBJRKSKHSZ-UHFFFAOYSA-N
XLogP3.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.60
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 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59849751) is 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is KCAPWBJRKSKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-27(2)13-4-14-31-23(30)25-20-6-3-5-17(15-20)16-28-22(29)12-11-21(26-28)18-7-9-19(24)10-8-18/h3,5-12,15H,4,13-14,16H2,1-2H3,(H,25,30).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 424.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59849751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).