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

C23H29FN4O4S — CID 74824592

IUPACmethyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C(=S)NC2C1
InChIInChI=1S/C23H29FN4O4S/c1-32-22(31)15-2-7-18-19(14-15)25-23(33)28(21(18)30)9-8-20(29)27-12-10-26(11-13-27)17-5-3-16(24)4-6-17/h3-6,15,18-19H,2,7-14H2,1H3,(H,25,33)
InChIKeySCMDMOXJGOLWAT-UHFFFAOYSA-N
MW476.57 g/mol
LogP1.54
Rot. Bonds5

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

methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74824592) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74824592
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Namemethyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C(=S)NC2C1
InChIInChI=1S/C23H29FN4O4S/c1-32-22(31)15-2-7-18-19(14-15)25-23(33)28(21(18)30)9-8-20(29)27-12-10-26(11-13-27)17-5-3-16(24)4-6-17/h3-6,15,18-19H,2,7-14H2,1H3,(H,25,33)
InChIKeySCMDMOXJGOLWAT-UHFFFAOYSA-N
XLogP1.54
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.54
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-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78313128
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78418331
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
(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-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolidine-3,5-dione
CID 110703473
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37187519
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78211403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74824592) is methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-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-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C(=S)NC2C1.
What is the InChIKey of methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is SCMDMOXJGOLWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-32-22(31)15-2-7-18-19(14-15)25-23(33)28(21(18)30)9-8-20(29)27-12-10-26(11-13-27)17-5-3-16(24)4-6-17/h3-6,15,18-19H,2,7-14H2,1H3,(H,25,33).
What are the key properties of methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74824592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).