[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate

C25H34FN3O5 — CID 91115110

IUPAC[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate
SMILESCC(C)(C)CC(=O)OOn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C25H34FN3O5/c1-25(2,3)15-22(30)33-34-29-23(31)18-13-19(26)20(27-16-9-5-4-6-10-16)14-21(18)28(24(29)32)17-11-7-8-12-17/h13-14,16-17,27H,4-12,15H2,1-3H3
InChIKeyHAOTYTXXXLWRMP-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.49
Rot. Bonds6

About [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate

[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate (PubChem CID 91115110) has the molecular formula C25H34FN3O5 and a molecular weight of 475.56 g/mol. Its IUPAC name is [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate.

Molecular Properties

Compound Name[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate
PubChem CID91115110
Molecular FormulaC25H34FN3O5
Molecular Weight475.56 g/mol
Exact Mass475.25
IUPAC Name[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate
SMILESCC(C)(C)CC(=O)OOn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C25H34FN3O5/c1-25(2,3)15-22(30)33-34-29-23(31)18-13-19(26)20(27-16-9-5-4-6-10-16)14-21(18)28(24(29)32)17-11-7-8-12-17/h13-14,16-17,27H,4-12,15H2,1-3H3
InChIKeyHAOTYTXXXLWRMP-UHFFFAOYSA-N
XLogP4.49
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate 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)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
CID 25028694
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
CID 68590320
5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid
CID 59311163
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-(4-hydroxybutyl)quinazoline-2,4-dione
CID 59311303
ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
CID 59311158
methyl 4-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]amino]pentanoate
CID 59311088
N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 59311291
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide
CID 59311151
7-(cyclohexylamino)-1-cyclopentyl-3-(2,3-dihydroxypropyl)-6-fluoroquinazoline-2,4-dione
CID 59311193
2-[acetyl-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]amino]acetic acid
CID 59311301
ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
CID 59311209
ethyl 2-[1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoro-2,4-dioxoquinazolin-3-yl]acetate
CID 59311286

Frequently Asked Questions

What is the IUPAC name of [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate?
The IUPAC name of [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate (CID 91115110) is [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate.
What is the SMILES notation for [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate?
The canonical SMILES for [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate is CC(C)(C)CC(=O)OOn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O.
What is the InChIKey of [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate?
The InChIKey is HAOTYTXXXLWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5/c1-25(2,3)15-22(30)33-34-29-23(31)18-13-19(26)20(27-16-9-5-4-6-10-16)14-21(18)28(24(29)32)17-11-7-8-12-17/h13-14,16-17,27H,4-12,15H2,1-3H3.
What are the key properties of [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate?
[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate has a molecular weight of 475.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl] 3,3-dimethylbutaneperoxoate is sourced from PubChem (CID 91115110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).