sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione

C25H26FN4NaO4 — CID 169450724

IUPACsodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione
SMILESCCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
InChIInChI=1S/C25H27FN4O4.Na/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34;/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34);/q;+1/p-1
InChIKeyHBKQJEOJZXXHOE-UHFFFAOYSA-M
MW488.50 g/mol
LogP-1.02
Rot. Bonds6

About sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione

sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione (PubChem CID 169450724) has the molecular formula C25H26FN4NaO4 and a molecular weight of 488.50 g/mol. Its IUPAC name is sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione.

Molecular Properties

Compound Namesodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione
PubChem CID169450724
Molecular FormulaC25H26FN4NaO4
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Namesodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione
SMILESCCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
InChIInChI=1S/C25H27FN4O4.Na/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34;/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34);/q;+1/p-1
InChIKeyHBKQJEOJZXXHOE-UHFFFAOYSA-M
XLogP-1.02
TPSA93.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione with MolForge

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Related Compounds

1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66546484
1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
CID 68574222
1-[[3-(4-ethoxypiperidine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66548788
1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 130293181
1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 158745608
3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478080
3-[[3-[4-[(1R)-2,2-difluoro-1-phenylethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478082
1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171932917
4-(2-fluoro-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64680512
3-[[4-fluoro-3-[3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171923553
4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 175186961
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
CID 87360782

Frequently Asked Questions

What is the IUPAC name of sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione?
The IUPAC name of sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione (CID 169450724) is sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione.
What is the SMILES notation for sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione?
The canonical SMILES for sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione is CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+].
What is the InChIKey of sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione?
The InChIKey is HBKQJEOJZXXHOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27FN4O4.Na/c1-3-17(4-2)29-12-11-28(15-22(29)31)24(33)19-13-16(9-10-20(19)26)14-30-21-8-6-5-7-18(21)23(32)27-25(30)34;/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,27,32,34);/q;+1/p-1.
What are the key properties of sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione?
sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione has a molecular weight of 488.50 g/mol, XLogP of -1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[4-fluoro-3-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)phenyl]methyl]quinazolin-3-ide-2,4-dione is sourced from PubChem (CID 169450724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).