4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid

C21H28FN3O5 — CID 59311084

IUPAC4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid
SMILESCC(C)n1c(=O)n(OCCCC(=O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C21H28FN3O5/c1-13(2)24-18-12-17(23-14-7-4-3-5-8-14)16(22)11-15(18)20(28)25(21(24)29)30-10-6-9-19(26)27/h11-14,23H,3-10H2,1-2H3,(H,26,27)
InChIKeyGSGMZSIRXYCAFL-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.92
Rot. Bonds8

About 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid

4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid (PubChem CID 59311084) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid
PubChem CID59311084
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid
SMILESCC(C)n1c(=O)n(OCCCC(=O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C21H28FN3O5/c1-13(2)24-18-12-17(23-14-7-4-3-5-8-14)16(22)11-15(18)20(28)25(21(24)29)30-10-6-9-19(26)27/h11-14,23H,3-10H2,1-2H3,(H,26,27)
InChIKeyGSGMZSIRXYCAFL-UHFFFAOYSA-N
XLogP2.92
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]acetic acid
CID 59311327
[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]carbamic acid
CID 68588182
3-amino-7-(cyclohexylamino)-6-fluoro-1-propan-2-ylquinazoline-2,4-dione
CID 59311165
(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
CID 59311010
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
CID 25028694
ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate
CID 91029545
methyl 4-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]amino]pentanoate
CID 59311088
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(4-hydroxybutyl)quinazoline-2,4-dione
CID 59311303
2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid
CID 59311301
4-[7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxo-1-pentan-3-ylquinazolin-3-yl]butanoic acid
CID 59311297
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
CID 68590320
[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate
CID 91115110

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid?
The IUPAC name of 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid (CID 59311084) is 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid.
What is the SMILES notation for 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid?
The canonical SMILES for 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid is CC(C)n1c(=O)n(OCCCC(=O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21.
What is the InChIKey of 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid?
The InChIKey is GSGMZSIRXYCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-13(2)24-18-12-17(23-14-7-4-3-5-8-14)16(22)11-15(18)20(28)25(21(24)29)30-10-6-9-19(26)27/h11-14,23H,3-10H2,1-2H3,(H,26,27).
What are the key properties of 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid?
4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid has a molecular weight of 421.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid is sourced from PubChem (CID 59311084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).