6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one

C22H22BrFN4O2S — CID 78346637

IUPAC6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22BrFN4O2S/c23-15-3-8-19-18(14-15)21(30)28(22(31)25-19)9-1-2-20(29)27-12-10-26(11-13-27)17-6-4-16(24)5-7-17/h3-8,14,18H,1-2,9-13H2
InChIKeyUKPUAMABQADNTE-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.29
Rot. Bonds5

About 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one

6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78346637) has the molecular formula C22H22BrFN4O2S and a molecular weight of 505.41 g/mol. Its IUPAC name is 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78346637
Molecular FormulaC22H22BrFN4O2S
Molecular Weight505.41 g/mol
Exact Mass504.06
IUPAC Name6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22BrFN4O2S/c23-15-3-8-19-18(14-15)21(30)28(22(31)25-19)9-1-2-20(29)27-12-10-26(11-13-27)17-6-4-16(24)5-7-17/h3-8,14,18H,1-2,9-13H2
InChIKeyUKPUAMABQADNTE-UHFFFAOYSA-N
XLogP3.29
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78356622
(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
CID 75196755
7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 73217341
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171989374
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341536
3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78348062
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
CID 74531825
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one (CID 78346637) is 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one is O=C(CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is UKPUAMABQADNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O2S/c23-15-3-8-19-18(14-15)21(30)28(22(31)25-19)9-1-2-20(29)27-12-10-26(11-13-27)17-6-4-16(24)5-7-17/h3-8,14,18H,1-2,9-13H2.
What are the key properties of 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one?
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 505.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78346637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).