5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one

C24H23FN4O3 — CID 26340216

IUPAC5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1c(CNCCCn2ccnc2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3
InChIInChI=1S/C24H23FN4O3/c25-20-4-1-3-17(9-20)14-29-21-12-23-22(31-16-32-23)11-18(21)10-19(24(29)30)13-26-5-2-7-28-8-6-27-15-28/h1,3-4,6,8-12,15,26H,2,5,7,13-14,16H2
InChIKeyQZYRZPWWKQMREY-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.29
Rot. Bonds8

About 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one

5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 26340216) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID26340216
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1c(CNCCCn2ccnc2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3
InChIInChI=1S/C24H23FN4O3/c25-20-4-1-3-17(9-20)14-29-21-12-23-22(31-16-32-23)11-18(21)10-19(24(29)30)13-26-5-2-7-28-8-6-27-15-28/h1,3-4,6,8-12,15,26H,2,5,7,13-14,16H2
InChIKeyQZYRZPWWKQMREY-UHFFFAOYSA-N
XLogP3.29
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 26340216) is 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1c(CNCCCn2ccnc2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is QZYRZPWWKQMREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c25-20-4-1-3-17(9-20)14-29-21-12-23-22(31-16-32-23)11-18(21)10-19(24(29)30)13-26-5-2-7-28-8-6-27-15-28/h1,3-4,6,8-12,15,26H,2,5,7,13-14,16H2.
What are the key properties of 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one?
5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 434.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-7-[(3-imidazol-1-ylpropylamino)methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 26340216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).