methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C22H27FN4O4S — CID 74824565

IUPACmethyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C(=S)NC2C1
InChIInChI=1S/C22H27FN4O4S/c1-31-21(30)14-2-7-17-18(12-14)24-22(32)27(20(17)29)13-19(28)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h3-6,14,17-18H,2,7-13H2,1H3,(H,24,32)
InChIKeyQAOHSHDZMHFRLB-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.15
Rot. Bonds4

About methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74824565) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74824565
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Namemethyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C(=S)NC2C1
InChIInChI=1S/C22H27FN4O4S/c1-31-21(30)14-2-7-17-18(12-14)24-22(32)27(20(17)29)13-19(28)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h3-6,14,17-18H,2,7-13H2,1H3,(H,24,32)
InChIKeyQAOHSHDZMHFRLB-UHFFFAOYSA-N
XLogP1.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74824565) is methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C(=S)NC2C1.
What is the InChIKey of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is QAOHSHDZMHFRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-31-21(30)14-2-7-17-18(12-14)24-22(32)27(20(17)29)13-19(28)26-10-8-25(9-11-26)16-5-3-15(23)4-6-16/h3-6,14,17-18H,2,7-13H2,1H3,(H,24,32).
What are the key properties of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74824565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).