7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

C23H23FN4O4S — CID 3244875

IUPAC7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H23FN4O4S/c24-16-4-1-2-5-18(16)26-8-10-27(11-9-26)21(29)6-3-7-28-22(30)15-12-19-20(32-14-31-19)13-17(15)25-23(28)33/h1-2,4-5,12-13H,3,6-11,14H2,(H,25,33)
InChIKeyNNKLCXSVJNSYGL-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.06
Rot. Bonds5

About 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 3244875) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID3244875
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H23FN4O4S/c24-16-4-1-2-5-18(16)26-8-10-27(11-9-26)21(29)6-3-7-28-22(30)15-12-19-20(32-14-31-19)13-17(15)25-23(28)33/h1-2,4-5,12-13H,3,6-11,14H2,(H,25,33)
InChIKeyNNKLCXSVJNSYGL-UHFFFAOYSA-N
XLogP3.06
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one with MolForge

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

Launch Full Analysis

Related Compounds

1,2-Dihydro-2-(3,4-(methylenedioxy)-phenyl)-4(3H)-quinazolinone
CID 650393
7-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-3-(2-methoxyethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 3239809
3-(1,3-benzodioxol-5-ylmethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 866361
3-cyclopropyl-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 3620861
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4(1H,3H)-dione
CID 3235657
3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxyquinazoline-2,4(1H,3H)-dione
CID 3240040
3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242044
N-[(3-Chlorophenyl)methyl]-3-{8-oxo-6-sulfanylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-G]quinazolin-7-YL}propanamide
CID 3574259
N-[2-(2-chlorophenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574265
N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 5069161
2-[6,7-Dimethoxy-2,4-dioxo-3-(2-phenylethyl)-1,2,3,4-tetrahydroquinazolin-1-YL]-N-phenylacetamide
CID 15989492
6,7-dimethoxy-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1837967

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 3244875) is 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is NNKLCXSVJNSYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c24-16-4-1-2-5-18(16)26-8-10-27(11-9-26)21(29)6-3-7-28-22(30)15-12-19-20(32-14-31-19)13-17(15)25-23(28)33/h1-2,4-5,12-13H,3,6-11,14H2,(H,25,33).
What are the key properties of 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 470.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 3244875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).