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

C22H29FN4O3S — CID 74526290

IUPACmethyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1
InChIInChI=1S/C22H29FN4O3S/c1-30-21(29)15-6-7-16-18(14-15)24-22(31)27(20(16)28)13-10-25-8-11-26(12-9-25)19-5-3-2-4-17(19)23/h2-5,15-16,18H,6-14H2,1H3,(H,24,31)
InChIKeyLTTGVASRVFMTIY-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.62
Rot. Bonds5

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

methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74526290) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74526290
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Namemethyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1
InChIInChI=1S/C22H29FN4O3S/c1-30-21(29)15-6-7-16-18(14-15)24-22(31)27(20(16)28)13-10-25-8-11-26(12-9-25)19-5-3-2-4-17(19)23/h2-5,15-16,18H,6-14H2,1H3,(H,24,31)
InChIKeyLTTGVASRVFMTIY-UHFFFAOYSA-N
XLogP1.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.62
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-(2-fluorophenyl)piperazin-1-yl]ethyl]-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-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74526290) is methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-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-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1.
What is the InChIKey of methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is LTTGVASRVFMTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-30-21(29)15-6-7-16-18(14-15)24-22(31)27(20(16)28)13-10-25-8-11-26(12-9-25)19-5-3-2-4-17(19)23/h2-5,15-16,18H,6-14H2,1H3,(H,24,31).
What are the key properties of methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74526290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).