4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine

C22H24ClFN4O — CID 171362783

IUPAC4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine
SMILESNc1ncc(Cl)c2cc(NCc3ccc(CCN4CCOCC4)cc3F)ccc12
InChIInChI=1S/C22H24ClFN4O/c23-20-14-27-22(25)18-4-3-17(12-19(18)20)26-13-16-2-1-15(11-21(16)24)5-6-28-7-9-29-10-8-28/h1-4,11-12,14,26H,5-10,13H2,(H2,25,27)
InChIKeySAQOYLCNEVUQKH-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.10
Rot. Bonds6

About 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine

4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362783) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID171362783
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine
SMILESNc1ncc(Cl)c2cc(NCc3ccc(CCN4CCOCC4)cc3F)ccc12
InChIInChI=1S/C22H24ClFN4O/c23-20-14-27-22(25)18-4-3-17(12-19(18)20)26-13-16-2-1-15(11-21(16)24)5-6-28-7-9-29-10-8-28/h1-4,11-12,14,26H,5-10,13H2,(H2,25,27)
InChIKeySAQOYLCNEVUQKH-UHFFFAOYSA-N
XLogP4.10
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine (CID 171362783) is 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine is Nc1ncc(Cl)c2cc(NCc3ccc(CCN4CCOCC4)cc3F)ccc12.
What is the InChIKey of 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is SAQOYLCNEVUQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c23-20-14-27-22(25)18-4-3-17(12-19(18)20)26-13-16-2-1-15(11-21(16)24)5-6-28-7-9-29-10-8-28/h1-4,11-12,14,26H,5-10,13H2,(H2,25,27).
What are the key properties of 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine?
4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 414.91 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).