4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

C25H20FN3O5 — CID 24801701

IUPAC4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cc2F)c1
InChIInChI=1S/C25H20FN3O5/c1-34-18-4-2-3-16(9-18)12-27-23(30)19-10-20-22(11-21(19)26)28-14-29(24(20)31)13-15-5-7-17(8-6-15)25(32)33/h2-11,14H,12-13H2,1H3,(H,27,30)(H,32,33)
InChIKeyUHZUYRNSOCKOAW-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.22
Rot. Bonds7

About 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 24801701) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID24801701
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cc2F)c1
InChIInChI=1S/C25H20FN3O5/c1-34-18-4-2-3-16(9-18)12-27-23(30)19-10-20-22(11-21(19)26)28-14-29(24(20)31)13-15-5-7-17(8-6-15)25(32)33/h2-11,14H,12-13H2,1H3,(H,27,30)(H,32,33)
InChIKeyUHZUYRNSOCKOAW-UHFFFAOYSA-N
XLogP3.22
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (CID 24801701) is 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cc2F)c1.
What is the InChIKey of 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is UHZUYRNSOCKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c1-34-18-4-2-3-16(9-18)12-27-23(30)19-10-20-22(11-21(19)26)28-14-29(24(20)31)13-15-5-7-17(8-6-15)25(32)33/h2-11,14H,12-13H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 461.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 24801701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).