2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine

C25H24FN5O — CID 141159531

IUPAC2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine
SMILESCNCCOc1cccc2c1C=NCN2c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H24FN5O/c1-27-10-11-32-25-7-3-6-24-22(25)15-28-17-30(24)21-8-9-23-19(13-21)14-29-31(23)16-18-4-2-5-20(26)12-18/h2-9,12-15,27H,10-11,16-17H2,1H3
InChIKeyXROXRLUHCLGQQS-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.35
Rot. Bonds7

About 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine

2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine (PubChem CID 141159531) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine
PubChem CID141159531
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine
SMILESCNCCOc1cccc2c1C=NCN2c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H24FN5O/c1-27-10-11-32-25-7-3-6-24-22(25)15-28-17-30(24)21-8-9-23-19(13-21)14-29-31(23)16-18-4-2-5-20(26)12-18/h2-9,12-15,27H,10-11,16-17H2,1H3
InChIKeyXROXRLUHCLGQQS-UHFFFAOYSA-N
XLogP4.35
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine (CID 141159531) is 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine is CNCCOc1cccc2c1C=NCN2c1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine?
The InChIKey is XROXRLUHCLGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-27-10-11-32-25-7-3-6-24-22(25)15-28-17-30(24)21-8-9-23-19(13-21)14-29-31(23)16-18-4-2-5-20(26)12-18/h2-9,12-15,27H,10-11,16-17H2,1H3.
What are the key properties of 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine?
2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine has a molecular weight of 429.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2H-quinazolin-5-yl]oxy]-N-methylethanamine is sourced from PubChem (CID 141159531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).