7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C24H23FN2O3S — CID 5054564

IUPAC7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2ccc(F)cc2)n1CCC1=CCCCC1)OCO3
InChIInChI=1S/C24H23FN2O3S/c25-18-8-6-17(7-9-18)14-31-24-26-20-13-22-21(29-15-30-22)12-19(20)23(28)27(24)11-10-16-4-2-1-3-5-16/h4,6-9,12-13H,1-3,5,10-11,14-15H2
InChIKeyLZKHRUQRNHTUKF-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.45
Rot. Bonds6

About 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 5054564) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID5054564
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2ccc(F)cc2)n1CCC1=CCCCC1)OCO3
InChIInChI=1S/C24H23FN2O3S/c25-18-8-6-17(7-9-18)14-31-24-26-20-13-22-21(29-15-30-22)12-19(20)23(28)27(24)11-10-16-4-2-1-3-5-16/h4,6-9,12-13H,1-3,5,10-11,14-15H2
InChIKeyLZKHRUQRNHTUKF-UHFFFAOYSA-N
XLogP5.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 5158913
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
N-(1,3-benzodioxol-5-ylmethyl)-3-[6-[(3-fluorophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]propanamide
CID 4250056
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-[(2-chlorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 4198058
6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4550925
3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 24577765
methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 4624957
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112

Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 5054564) is 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=c1c2cc3c(cc2nc(SCc2ccc(F)cc2)n1CCC1=CCCCC1)OCO3.
What is the InChIKey of 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is LZKHRUQRNHTUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c25-18-8-6-17(7-9-18)14-31-24-26-20-13-22-21(29-15-30-22)12-19(20)23(28)27(24)11-10-16-4-2-1-3-5-16/h4,6-9,12-13H,1-3,5,10-11,14-15H2.
What are the key properties of 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 438.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 5054564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).