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

C21H26FN3O4 — CID 59311010

IUPAC(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
SMILESCC(C)n1c(=O)n(C/C=C/C(=O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C21H26FN3O4/c1-13(2)25-18-12-17(23-14-7-4-3-5-8-14)16(22)11-15(18)20(28)24(21(25)29)10-6-9-19(26)27/h6,9,11-14,23H,3-5,7-8,10H2,1-2H3,(H,26,27)/b9-6+
InChIKeyXYOCJBBEUFQFOC-RMKNXTFCSA-N
MW403.45 g/mol
LogP3.27
Rot. Bonds6

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

(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid (PubChem CID 59311010) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
PubChem CID59311010
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
SMILESCC(C)n1c(=O)n(C/C=C/C(=O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C21H26FN3O4/c1-13(2)25-18-12-17(23-14-7-4-3-5-8-14)16(22)11-15(18)20(28)24(21(25)29)10-6-9-19(26)27/h6,9,11-14,23H,3-5,7-8,10H2,1-2H3,(H,26,27)/b9-6+
InChIKeyXYOCJBBEUFQFOC-RMKNXTFCSA-N
XLogP3.27
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid (CID 59311010) is (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid is CC(C)n1c(=O)n(C/C=C/C(=O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21.
What is the InChIKey of (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid?
The InChIKey is XYOCJBBEUFQFOC-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-13(2)25-18-12-17(23-14-7-4-3-5-8-14)16(22)11-15(18)20(28)24(21(25)29)10-6-9-19(26)27/h6,9,11-14,23H,3-5,7-8,10H2,1-2H3,(H,26,27)/b9-6+.
What are the key properties of (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid?
(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid has a molecular weight of 403.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid is sourced from PubChem (CID 59311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).