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

C25H28FN5O3 — CID 16746689

IUPAC1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1
InChIInChI=1S/C25H28FN5O3/c26-21-7-5-20(6-8-21)23-9-10-24(32)31(29-23)18-19-3-1-4-22(17-19)28-25(33)27-11-2-12-30-13-15-34-16-14-30/h1,3-10,17H,2,11-16,18H2,(H2,27,28,33)
InChIKeyLPXQEPMTFYSIAN-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.94
Rot. Bonds8

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

1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 16746689) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID16746689
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1
InChIInChI=1S/C25H28FN5O3/c26-21-7-5-20(6-8-21)23-9-10-24(32)31(29-23)18-19-3-1-4-22(17-19)28-25(33)27-11-2-12-30-13-15-34-16-14-30/h1,3-10,17H,2,11-16,18H2,(H2,27,28,33)
InChIKeyLPXQEPMTFYSIAN-UHFFFAOYSA-N
XLogP2.94
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
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 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 16746689) is 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea is O=C(NCCCN1CCOCC1)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1.
What is the InChIKey of 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is LPXQEPMTFYSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c26-21-7-5-20(6-8-21)23-9-10-24(32)31(29-23)18-19-3-1-4-22(17-19)28-25(33)27-11-2-12-30-13-15-34-16-14-30/h1,3-10,17H,2,11-16,18H2,(H2,27,28,33).
What are the key properties of 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 465.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 16746689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).