8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride

C22H23ClFNO3 — CID 102571560

IUPAC8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride
SMILESCc1oc2c(CNC3CCCC3)c(O)ccc2c(=O)c1-c1ccc(F)cc1.Cl
InChIInChI=1S/C22H22FNO3.ClH/c1-13-20(14-6-8-15(23)9-7-14)21(26)17-10-11-19(25)18(22(17)27-13)12-24-16-4-2-3-5-16;/h6-11,16,24-25H,2-5,12H2,1H3;1H
InChIKeyQEJLEYOREBDMHV-UHFFFAOYSA-N
MW403.88 g/mol
LogP5.07
Rot. Bonds4

About 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride

8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride (PubChem CID 102571560) has the molecular formula C22H23ClFNO3 and a molecular weight of 403.88 g/mol. Its IUPAC name is 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride
PubChem CID102571560
Molecular FormulaC22H23ClFNO3
Molecular Weight403.88 g/mol
Exact Mass403.14
IUPAC Name8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride
SMILESCc1oc2c(CNC3CCCC3)c(O)ccc2c(=O)c1-c1ccc(F)cc1.Cl
InChIInChI=1S/C22H22FNO3.ClH/c1-13-20(14-6-8-15(23)9-7-14)21(26)17-10-11-19(25)18(22(17)27-13)12-24-16-4-2-3-5-16;/h6-11,16,24-25H,2-5,12H2,1H3;1H
InChIKeyQEJLEYOREBDMHV-UHFFFAOYSA-N
XLogP5.07
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride?
The IUPAC name of 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride (CID 102571560) is 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride.
What is the SMILES notation for 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride?
The canonical SMILES for 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride is Cc1oc2c(CNC3CCCC3)c(O)ccc2c(=O)c1-c1ccc(F)cc1.Cl.
What is the InChIKey of 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride?
The InChIKey is QEJLEYOREBDMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3.ClH/c1-13-20(14-6-8-15(23)9-7-14)21(26)17-10-11-19(25)18(22(17)27-13)12-24-16-4-2-3-5-16;/h6-11,16,24-25H,2-5,12H2,1H3;1H.
What are the key properties of 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride?
8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride has a molecular weight of 403.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride is sourced from PubChem (CID 102571560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).