4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine

C21H20ClFN4O4 — CID 59743277

IUPAC4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(Cl)c3cc(F)c(CCCN4CCOCC4)cc3n2)o1
InChIInChI=1S/C21H20ClFN4O4/c22-21-16-13-17(23)14(2-1-7-26-8-10-30-11-9-26)12-18(16)24-19(25-21)5-3-15-4-6-20(31-15)27(28)29/h3-6,12-13H,1-2,7-11H2/b5-3+
InChIKeyXVVISUYXFDFLSV-HWKANZROSA-N
MW446.87 g/mol
LogP4.36
Rot. Bonds7

About 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine

4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine (PubChem CID 59743277) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine
PubChem CID59743277
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(Cl)c3cc(F)c(CCCN4CCOCC4)cc3n2)o1
InChIInChI=1S/C21H20ClFN4O4/c22-21-16-13-17(23)14(2-1-7-26-8-10-30-11-9-26)12-18(16)24-19(25-21)5-3-15-4-6-20(31-15)27(28)29/h3-6,12-13H,1-2,7-11H2/b5-3+
InChIKeyXVVISUYXFDFLSV-HWKANZROSA-N
XLogP4.36
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine with MolForge

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Related Compounds

7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 69229320
4-[7-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-6-yl]morpholine
CID 69170976
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 59743267
4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 140510614
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
3-fluoro-4-(3-morpholin-4-ylpropyl)phenol
CID 170869738
4-[3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propyl]morpholine
CID 170871258
4-[3-(5-bromo-2-fluorophenyl)propyl]morpholine
CID 170869222
N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 136612146
4-chloro-7-fluoro-2-(5-nitrofuran-2-yl)quinazoline
CID 59743236
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine?
The IUPAC name of 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine (CID 59743277) is 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine is O=[N+]([O-])c1ccc(/C=C/c2nc(Cl)c3cc(F)c(CCCN4CCOCC4)cc3n2)o1.
What is the InChIKey of 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine?
The InChIKey is XVVISUYXFDFLSV-HWKANZROSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c22-21-16-13-17(23)14(2-1-7-26-8-10-30-11-9-26)12-18(16)24-19(25-21)5-3-15-4-6-20(31-15)27(28)29/h3-6,12-13H,1-2,7-11H2/b5-3+.
What are the key properties of 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine?
4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine has a molecular weight of 446.87 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine is sourced from PubChem (CID 59743277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).