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

C28H30FN5O4 — CID 118734832

IUPAC4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1)OCCCCN1CCOCC1
InChIInChI=1S/C28H30FN5O4/c29-23-7-6-22-10-12-33(25(22)19-23)26-8-9-27(35)34(31-26)20-21-4-3-5-24(18-21)30-28(36)38-15-2-1-11-32-13-16-37-17-14-32/h3-10,12,18-19H,1-2,11,13-17,20H2,(H,30,36)
InChIKeyFIFFKGUJOGLHFQ-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.04
Rot. Bonds9

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

4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734832) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734832
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1)OCCCCN1CCOCC1
InChIInChI=1S/C28H30FN5O4/c29-23-7-6-22-10-12-33(25(22)19-23)26-8-9-27(35)34(31-26)20-21-4-3-5-24(18-21)30-28(36)38-15-2-1-11-32-13-16-37-17-14-32/h3-10,12,18-19H,1-2,11,13-17,20H2,(H,30,36)
InChIKeyFIFFKGUJOGLHFQ-UHFFFAOYSA-N
XLogP4.04
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734832) is 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1)OCCCCN1CCOCC1.
What is the InChIKey of 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is FIFFKGUJOGLHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c29-23-7-6-22-10-12-33(25(22)19-23)26-8-9-27(35)34(31-26)20-21-4-3-5-24(18-21)30-28(36)38-15-2-1-11-32-13-16-37-17-14-32/h3-10,12,18-19H,1-2,11,13-17,20H2,(H,30,36).
What are the key properties of 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 519.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylbutyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).