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

C21H26FN3O5 — CID 25028694

IUPAC2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
SMILESO=C(O)COn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C21H26FN3O5/c22-16-10-15-18(11-17(16)23-13-6-2-1-3-7-13)24(14-8-4-5-9-14)21(29)25(20(15)28)30-12-19(26)27/h10-11,13-14,23H,1-9,12H2,(H,26,27)
InChIKeyBZLJVNVWMRGBTN-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.68
Rot. Bonds6

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

2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid (PubChem CID 25028694) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
PubChem CID25028694
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
SMILESO=C(O)COn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C21H26FN3O5/c22-16-10-15-18(11-17(16)23-13-6-2-1-3-7-13)24(14-8-4-5-9-14)21(29)25(20(15)28)30-12-19(26)27/h10-11,13-14,23H,1-9,12H2,(H,26,27)
InChIKeyBZLJVNVWMRGBTN-UHFFFAOYSA-N
XLogP2.68
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid (CID 25028694) is 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid is O=C(O)COn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O.
What is the InChIKey of 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid?
The InChIKey is BZLJVNVWMRGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c22-16-10-15-18(11-17(16)23-13-6-2-1-3-7-13)24(14-8-4-5-9-14)21(29)25(20(15)28)30-12-19(26)27/h10-11,13-14,23H,1-9,12H2,(H,26,27).
What are the key properties of 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid?
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid has a molecular weight of 419.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid is sourced from PubChem (CID 25028694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).