5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine

C21H23FN4O — CID 170928485

IUPAC5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine
SMILESNc1nccc2c(NCc3ccc(CN4CCOCC4)cc3F)cccc12
InChIInChI=1S/C21H23FN4O/c22-19-12-15(14-26-8-10-27-11-9-26)4-5-16(19)13-25-20-3-1-2-18-17(20)6-7-24-21(18)23/h1-7,12,25H,8-11,13-14H2,(H2,23,24)
InChIKeyABVVTLDDAJPMKZ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.40
Rot. Bonds5

About 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine

5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine (PubChem CID 170928485) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine
PubChem CID170928485
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine
SMILESNc1nccc2c(NCc3ccc(CN4CCOCC4)cc3F)cccc12
InChIInChI=1S/C21H23FN4O/c22-19-12-15(14-26-8-10-27-11-9-26)4-5-16(19)13-25-20-3-1-2-18-17(20)6-7-24-21(18)23/h1-7,12,25H,8-11,13-14H2,(H2,23,24)
InChIKeyABVVTLDDAJPMKZ-UHFFFAOYSA-N
XLogP3.40
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine (CID 170928485) is 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine is Nc1nccc2c(NCc3ccc(CN4CCOCC4)cc3F)cccc12.
What is the InChIKey of 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is ABVVTLDDAJPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-12-15(14-26-8-10-27-11-9-26)4-5-16(19)13-25-20-3-1-2-18-17(20)6-7-24-21(18)23/h1-7,12,25H,8-11,13-14H2,(H2,23,24).
What are the key properties of 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 366.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 170928485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).