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

C26H28FN5O3 — CID 118734827

IUPAC4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C26H28FN5O3/c1-30(2)13-3-4-15-35-26(34)28-22-7-5-6-19(16-22)18-32-25(33)11-10-24(29-32)31-14-12-20-8-9-21(27)17-23(20)31/h5-12,14,16-17H,3-4,13,15,18H2,1-2H3,(H,28,34)
InChIKeyRZSBZPSKJMAAIS-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.26
Rot. Bonds9

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

4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734827) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734827
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C26H28FN5O3/c1-30(2)13-3-4-15-35-26(34)28-22-7-5-6-19(16-22)18-32-25(33)11-10-24(29-32)31-14-12-20-8-9-21(27)17-23(20)31/h5-12,14,16-17H,3-4,13,15,18H2,1-2H3,(H,28,34)
InChIKeyRZSBZPSKJMAAIS-UHFFFAOYSA-N
XLogP4.26
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734827) is 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is RZSBZPSKJMAAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-30(2)13-3-4-15-35-26(34)28-22-7-5-6-19(16-22)18-32-25(33)11-10-24(29-32)31-14-12-20-8-9-21(27)17-23(20)31/h5-12,14,16-17H,3-4,13,15,18H2,1-2H3,(H,28,34).
What are the key properties of 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 477.54 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).