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

C22H25FN4O — CID 163390220

IUPAC5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine
SMILESNc1nccc2c(NCc3ccc(CCN4CCOCC4)cc3F)cccc12
InChIInChI=1S/C22H25FN4O/c23-20-14-16(7-9-27-10-12-28-13-11-27)4-5-17(20)15-26-21-3-1-2-19-18(21)6-8-25-22(19)24/h1-6,8,14,26H,7,9-13,15H2,(H2,24,25)
InChIKeyRWQRQTTUCTXRQC-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.44
Rot. Bonds6

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

5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine (PubChem CID 163390220) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine
PubChem CID163390220
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine
SMILESNc1nccc2c(NCc3ccc(CCN4CCOCC4)cc3F)cccc12
InChIInChI=1S/C22H25FN4O/c23-20-14-16(7-9-27-10-12-28-13-11-27)4-5-17(20)15-26-21-3-1-2-19-18(21)6-8-25-22(19)24/h1-6,8,14,26H,7,9-13,15H2,(H2,24,25)
InChIKeyRWQRQTTUCTXRQC-UHFFFAOYSA-N
XLogP3.44
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.44
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-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine (CID 163390220) is 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine is Nc1nccc2c(NCc3ccc(CCN4CCOCC4)cc3F)cccc12.
What is the InChIKey of 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is RWQRQTTUCTXRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c23-20-14-16(7-9-27-10-12-28-13-11-27)4-5-17(20)15-26-21-3-1-2-19-18(21)6-8-25-22(19)24/h1-6,8,14,26H,7,9-13,15H2,(H2,24,25).
What are the key properties of 5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 380.47 g/mol, XLogP of 3.44, 6 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-(2-morpholin-4-ylethyl)phenyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 163390220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).