4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid

C25H20FN3O5 — CID 11988622

IUPAC4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(NC(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C25H20FN3O5/c1-28-21-11-10-19(27-22(30)12-15-4-8-18(26)9-5-15)13-20(21)23(31)29(25(28)34)14-16-2-6-17(7-3-16)24(32)33/h2-11,13H,12,14H2,1H3,(H,27,30)(H,32,33)
InChIKeyVFAGDNFVKHZTJI-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.77
Rot. Bonds6

About 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid

4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 11988622) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID11988622
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(NC(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C25H20FN3O5/c1-28-21-11-10-19(27-22(30)12-15-4-8-18(26)9-5-15)13-20(21)23(31)29(25(28)34)14-16-2-6-17(7-3-16)24(32)33/h2-11,13H,12,14H2,1H3,(H,27,30)(H,32,33)
InChIKeyVFAGDNFVKHZTJI-UHFFFAOYSA-N
XLogP2.77
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid (CID 11988622) is 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid is Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(NC(=O)Cc3ccc(F)cc3)ccc21.
What is the InChIKey of 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is VFAGDNFVKHZTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c1-28-21-11-10-19(27-22(30)12-15-4-8-18(26)9-5-15)13-20(21)23(31)29(25(28)34)14-16-2-6-17(7-3-16)24(32)33/h2-11,13H,12,14H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 461.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[2-(4-fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11988622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).