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'}

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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).