methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C26H29FN4O5 — CID 3239665

IUPACmethyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H29FN4O5/c1-36-25(34)18-6-11-21-22(17-18)28-26(35)31(24(21)33)12-4-2-3-5-23(32)30-15-13-29(14-16-30)20-9-7-19(27)8-10-20/h6-11,17H,2-5,12-16H2,1H3,(H,28,35)
InChIKeyXFDZCKATTNSGJZ-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.52
Rot. Bonds8

About methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 3239665) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID3239665
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Namemethyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H29FN4O5/c1-36-25(34)18-6-11-21-22(17-18)28-26(35)31(24(21)33)12-4-2-3-5-23(32)30-15-13-29(14-16-30)20-9-7-19(27)8-10-20/h6-11,17H,2-5,12-16H2,1H3,(H,28,35)
InChIKeyXFDZCKATTNSGJZ-UHFFFAOYSA-N
XLogP2.52
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 9985476
3-(3-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196629
3-(4-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196630
4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627155
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-4-(3,4,5-trifluoro-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10722099
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(2,4-difluoro-phenyl)-6-ethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 11802456
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2211563
Methyl 3-{[(2-{1-[(3,5-dimethylanilino)carbonyl]-3-oxo-2-piperazinyl}acetyl)amino]methyl}benzoate
CID 2814472
Dimethyl 2-{[(4-phenyl-1-piperazinyl)carbonothioyl]amino}terephthalate
CID 1940329
Ethyl 4-{[3-(2-cyclohex-1-en-1-ylethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-7-yl]carbonyl}piperazine-1-carboxylate
CID 3237084
6-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
CID 4384925
3-[(4-methoxyphenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
CID 15988128

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 3239665) is methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is XFDZCKATTNSGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-36-25(34)18-6-11-21-22(17-18)28-26(35)31(24(21)33)12-4-2-3-5-23(32)30-15-13-29(14-16-30)20-9-7-19(27)8-10-20/h6-11,17H,2-5,12-16H2,1H3,(H,28,35).
What are the key properties of methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 3239665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).