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

C25H26FN5O3 — CID 118734829

IUPAC3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C25H26FN5O3/c1-29(2)12-4-14-34-25(33)27-21-6-3-5-18(15-21)17-31-24(32)10-9-23(28-31)30-13-11-19-7-8-20(26)16-22(19)30/h3,5-11,13,15-16H,4,12,14,17H2,1-2H3,(H,27,33)
InChIKeyRFNJNXSIIMCRRY-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.87
Rot. Bonds8

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

3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734829) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734829
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C25H26FN5O3/c1-29(2)12-4-14-34-25(33)27-21-6-3-5-18(15-21)17-31-24(32)10-9-23(28-31)30-13-11-19-7-8-20(26)16-22(19)30/h3,5-11,13,15-16H,4,12,14,17H2,1-2H3,(H,27,33)
InChIKeyRFNJNXSIIMCRRY-UHFFFAOYSA-N
XLogP3.87
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.87
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 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734829) is 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is RFNJNXSIIMCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-29(2)12-4-14-34-25(33)27-21-6-3-5-18(15-21)17-31-24(32)10-9-23(28-31)30-13-11-19-7-8-20(26)16-22(19)30/h3,5-11,13,15-16H,4,12,14,17H2,1-2H3,(H,27,33).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 463.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).