5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine

C23H24FN5O — CID 163390462

IUPAC5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
SMILESCn1ccnc1CCOCc1ccc(CNc2cccc3c(N)nccc23)c(F)c1
InChIInChI=1S/C23H24FN5O/c1-29-11-10-26-22(29)8-12-30-15-16-5-6-17(20(24)13-16)14-28-21-4-2-3-19-18(21)7-9-27-23(19)25/h2-7,9-11,13,28H,8,12,14-15H2,1H3,(H2,25,27)
InChIKeyVFLSIFZSTSWSDC-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.06
Rot. Bonds8

About 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine

5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine (PubChem CID 163390462) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
PubChem CID163390462
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
SMILESCn1ccnc1CCOCc1ccc(CNc2cccc3c(N)nccc23)c(F)c1
InChIInChI=1S/C23H24FN5O/c1-29-11-10-26-22(29)8-12-30-15-16-5-6-17(20(24)13-16)14-28-21-4-2-3-19-18(21)7-9-27-23(19)25/h2-7,9-11,13,28H,8,12,14-15H2,1H3,(H2,25,27)
InChIKeyVFLSIFZSTSWSDC-UHFFFAOYSA-N
XLogP4.06
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine (CID 163390462) is 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine is Cn1ccnc1CCOCc1ccc(CNc2cccc3c(N)nccc23)c(F)c1.
What is the InChIKey of 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is VFLSIFZSTSWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-29-11-10-26-22(29)8-12-30-15-16-5-6-17(20(24)13-16)14-28-21-4-2-3-19-18(21)7-9-27-23(19)25/h2-7,9-11,13,28H,8,12,14-15H2,1H3,(H2,25,27).
What are the key properties of 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 405.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 163390462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).