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

C25H26F2N4O4 — CID 59849760

IUPAC3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H26F2N4O4/c26-20-14-19(15-21(27)16-20)23-5-6-24(32)31(29-23)17-18-3-1-4-22(13-18)28-25(33)35-10-2-7-30-8-11-34-12-9-30/h1,3-6,13-16H,2,7-12,17H2,(H,28,33)
InChIKeySAUCUXJYCROSSC-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.51
Rot. Bonds8

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

3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59849760) 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-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59849760
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H26F2N4O4/c26-20-14-19(15-21(27)16-20)23-5-6-24(32)31(29-23)17-18-3-1-4-22(13-18)28-25(33)35-10-2-7-30-8-11-34-12-9-30/h1,3-6,13-16H,2,7-12,17H2,(H,28,33)
InChIKeySAUCUXJYCROSSC-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-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59849760) is 3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is SAUCUXJYCROSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c26-20-14-19(15-21(27)16-20)23-5-6-24(32)31(29-23)17-18-3-1-4-22(13-18)28-25(33)35-10-2-7-30-8-11-34-12-9-30/h1,3-6,13-16H,2,7-12,17H2,(H,28,33).
What are the key properties of 3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-morpholin-4-ylpropyl N-[3-[[3-(3,5-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-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59849760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).