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

C25H28FN3O4 — CID 59311236

IUPAC3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid
SMILESCC(C)n1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C25H28FN3O4/c1-15(2)29-22-13-21(27-18-9-4-3-5-10-18)20(26)12-19(22)23(30)28(25(29)33)14-16-7-6-8-17(11-16)24(31)32/h6-8,11-13,15,18,27H,3-5,9-10,14H2,1-2H3,(H,31,32)
InChIKeyMTXJDNQRQAKBPP-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.37
Rot. Bonds6

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

3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid (PubChem CID 59311236) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid
PubChem CID59311236
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid
SMILESCC(C)n1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C25H28FN3O4/c1-15(2)29-22-13-21(27-18-9-4-3-5-10-18)20(26)12-19(22)23(30)28(25(29)33)14-16-7-6-8-17(11-16)24(31)32/h6-8,11-13,15,18,27H,3-5,9-10,14H2,1-2H3,(H,31,32)
InChIKeyMTXJDNQRQAKBPP-UHFFFAOYSA-N
XLogP4.37
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid (CID 59311236) is 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid is CC(C)n1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2cc(F)c(NC3CCCCC3)cc21.
What is the InChIKey of 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is MTXJDNQRQAKBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-15(2)29-22-13-21(27-18-9-4-3-5-10-18)20(26)12-19(22)23(30)28(25(29)33)14-16-7-6-8-17(11-16)24(31)32/h6-8,11-13,15,18,27H,3-5,9-10,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid?
3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 453.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 59311236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).