3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C25H26F2N4O4 — CID 16746692

IUPAC3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3cc(F)ccc3F)ccc2=O)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H26F2N4O4/c26-19-5-6-22(27)21(16-19)23-7-8-24(32)31(29-23)17-18-3-1-4-20(15-18)28-25(33)35-12-2-9-30-10-13-34-14-11-30/h1,3-8,15-16H,2,9-14,17H2,(H,28,33)
InChIKeyPAIXAYMMJOSTBZ-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.51
Rot. Bonds8

About 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 16746692) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID16746692
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3cc(F)ccc3F)ccc2=O)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H26F2N4O4/c26-19-5-6-22(27)21(16-19)23-7-8-24(32)31(29-23)17-18-3-1-4-20(15-18)28-25(33)35-12-2-9-30-10-13-34-14-11-30/h1,3-8,15-16H,2,9-14,17H2,(H,28,33)
InChIKeyPAIXAYMMJOSTBZ-UHFFFAOYSA-N
XLogP3.51
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.51
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-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 16746692) is 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cn2nc(-c3cc(F)ccc3F)ccc2=O)c1)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is PAIXAYMMJOSTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c26-19-5-6-22(27)21(16-19)23-7-8-24(32)31(29-23)17-18-3-1-4-20(15-18)28-25(33)35-12-2-9-30-10-13-34-14-11-30/h1,3-8,15-16H,2,9-14,17H2,(H,28,33).
What are the key properties of 3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-morpholin-4-ylpropyl N-[3-[[3-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 484.50 g/mol, XLogP of 3.51, 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-(2,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16746692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).