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

C30H36FN3O5 — CID 59311067

IUPAC4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid
SMILESO=C(O)CC(Cn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)OCc1ccccc1
InChIInChI=1S/C30H36FN3O5/c31-25-16-24-27(17-26(25)32-21-11-5-2-6-12-21)34(22-13-7-8-14-22)30(38)33(29(24)37)18-23(15-28(35)36)39-19-20-9-3-1-4-10-20/h1,3-4,9-10,16-17,21-23,32H,2,5-8,11-15,18-19H2,(H,35,36)
InChIKeyRJWWHSGETHVXGN-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.22
Rot. Bonds10

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

4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid (PubChem CID 59311067) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid
PubChem CID59311067
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid
SMILESO=C(O)CC(Cn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)OCc1ccccc1
InChIInChI=1S/C30H36FN3O5/c31-25-16-24-27(17-26(25)32-21-11-5-2-6-12-21)34(22-13-7-8-14-22)30(38)33(29(24)37)18-23(15-28(35)36)39-19-20-9-3-1-4-10-20/h1,3-4,9-10,16-17,21-23,32H,2,5-8,11-15,18-19H2,(H,35,36)
InChIKeyRJWWHSGETHVXGN-UHFFFAOYSA-N
XLogP5.22
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid?
The IUPAC name of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid (CID 59311067) is 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid.
What is the SMILES notation for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid?
The canonical SMILES for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid is O=C(O)CC(Cn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)OCc1ccccc1.
What is the InChIKey of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid?
The InChIKey is RJWWHSGETHVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5/c31-25-16-24-27(17-26(25)32-21-11-5-2-6-12-21)34(22-13-7-8-14-22)30(38)33(29(24)37)18-23(15-28(35)36)39-19-20-9-3-1-4-10-20/h1,3-4,9-10,16-17,21-23,32H,2,5-8,11-15,18-19H2,(H,35,36).
What are the key properties of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid?
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid has a molecular weight of 537.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 59311067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).