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

C23H31FN4O3S — CID 74531721

IUPACmethyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1
InChIInChI=1S/C23H31FN4O3S/c1-31-22(30)16-7-8-17-19(15-16)25-23(32)28(21(17)29)10-4-9-26-11-13-27(14-12-26)20-6-3-2-5-18(20)24/h2-3,5-6,16-17,19H,4,7-15H2,1H3,(H,25,32)
InChIKeyMHLBPIUDFKYCAX-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.01
Rot. Bonds6

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

methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74531721) has the molecular formula C23H31FN4O3S and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74531721
Molecular FormulaC23H31FN4O3S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC Namemethyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1
InChIInChI=1S/C23H31FN4O3S/c1-31-22(30)16-7-8-17-19(15-16)25-23(32)28(21(17)29)10-4-9-26-11-13-27(14-12-26)20-6-3-2-5-18(20)24/h2-3,5-6,16-17,19H,4,7-15H2,1H3,(H,25,32)
InChIKeyMHLBPIUDFKYCAX-UHFFFAOYSA-N
XLogP2.01
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-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-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74531721) is methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CCCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1.
What is the InChIKey of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is MHLBPIUDFKYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3S/c1-31-22(30)16-7-8-17-19(15-16)25-23(32)28(21(17)29)10-4-9-26-11-13-27(14-12-26)20-6-3-2-5-18(20)24/h2-3,5-6,16-17,19H,4,7-15H2,1H3,(H,25,32).
What are the key properties of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).