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

C24H28FN5O3 — CID 71515638

IUPAC4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(F)c3)ccc2=O)c1
InChIInChI=1S/C24H28FN5O3/c1-29(2)13-3-4-14-33-24(32)27-20-9-5-7-18(15-20)17-30-23(31)12-11-22(28-30)26-21-10-6-8-19(25)16-21/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,26,28)(H,27,32)
InChIKeyOFHOOJMOEHCOBA-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.06
Rot. Bonds10

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

4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 71515638) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID71515638
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(F)c3)ccc2=O)c1
InChIInChI=1S/C24H28FN5O3/c1-29(2)13-3-4-14-33-24(32)27-20-9-5-7-18(15-20)17-30-23(31)12-11-22(28-30)26-21-10-6-8-19(25)16-21/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,26,28)(H,27,32)
InChIKeyOFHOOJMOEHCOBA-UHFFFAOYSA-N
XLogP4.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 71515638) is 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(F)c3)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is OFHOOJMOEHCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-29(2)13-3-4-14-33-24(32)27-20-9-5-7-18(15-20)17-30-23(31)12-11-22(28-30)26-21-10-6-8-19(25)16-21/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,26,28)(H,27,32).
What are the key properties of 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 453.52 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 71515638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).