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

C25H27FN4O4 — CID 16747563

IUPAC3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H27FN4O4/c26-21-7-5-20(6-8-21)23-9-10-24(31)30(28-23)18-19-3-1-4-22(17-19)27-25(32)34-14-2-11-29-12-15-33-16-13-29/h1,3-10,17H,2,11-16,18H2,(H,27,32)
InChIKeySDACLXYBPKVPIJ-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.37
Rot. Bonds8

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

3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 16747563) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID16747563
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H27FN4O4/c26-21-7-5-20(6-8-21)23-9-10-24(31)30(28-23)18-19-3-1-4-22(17-19)27-25(32)34-14-2-11-29-12-15-33-16-13-29/h1,3-10,17H,2,11-16,18H2,(H,27,32)
InChIKeySDACLXYBPKVPIJ-UHFFFAOYSA-N
XLogP3.37
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.37
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-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 16747563) is 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is SDACLXYBPKVPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-21-7-5-20(6-8-21)23-9-10-24(31)30(28-23)18-19-3-1-4-22(17-19)27-25(32)34-14-2-11-29-12-15-33-16-13-29/h1,3-10,17H,2,11-16,18H2,(H,27,32).
What are the key properties of 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 466.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16747563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).