3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

C32H23FN4O5 — CID 71622401

IUPAC3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESCn1c(=O)n(CCc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21
InChIInChI=1S/C32H23FN4O5/c1-35-25-13-10-21(18-24(25)30(39)37(32(35)42)16-14-19-8-11-23(33)12-9-19)28(38)29-34-27(26-7-2-3-15-36(26)29)20-5-4-6-22(17-20)31(40)41/h2-13,15,17-18H,14,16H2,1H3,(H,40,41)
InChIKeyDTTYQDPWFSDSNY-UHFFFAOYSA-N
MW562.56 g/mol
LogP4.33
Rot. Bonds7

About 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 71622401) has the molecular formula C32H23FN4O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID71622401
Molecular FormulaC32H23FN4O5
Molecular Weight562.56 g/mol
Exact Mass562.17
IUPAC Name3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESCn1c(=O)n(CCc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21
InChIInChI=1S/C32H23FN4O5/c1-35-25-13-10-21(18-24(25)30(39)37(32(35)42)16-14-19-8-11-23(33)12-9-19)28(38)29-34-27(26-7-2-3-15-36(26)29)20-5-4-6-22(17-20)31(40)41/h2-13,15,17-18H,14,16H2,1H3,(H,40,41)
InChIKeyDTTYQDPWFSDSNY-UHFFFAOYSA-N
XLogP4.33
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2-methyl-4-oxo-3-propylquinazoline-6-carbonyl)imidazo[1,5-a]pyridin-1-yl]benzoic acid
CID 56597647
3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 50958155
4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
CID 174458277
(4-methylphenyl)-(1-phenylimidazo[1,5-a]pyridin-3-yl)methanone
CID 163207391
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151543423
4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
CID 174458249
methyl 4-(1-phenylimidazo[1,5-a]pyridine-3-carbonyl)benzoate
CID 163207395
1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
CID 91589765
4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
CID 10223270
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-phenylpropyl)quinazoline-6-carboxamide
CID 10115305
N-[2-methoxy-4-(1-phenylimidazo[1,5-a]pyridine-3-carbonyl)phenyl]propanamide
CID 141153602
3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid
CID 91224254

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 71622401) is 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is Cn1c(=O)n(CCc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21.
What is the InChIKey of 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is DTTYQDPWFSDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN4O5/c1-35-25-13-10-21(18-24(25)30(39)37(32(35)42)16-14-19-8-11-23(33)12-9-19)28(38)29-34-27(26-7-2-3-15-36(26)29)20-5-4-6-22(17-20)31(40)41/h2-13,15,17-18H,14,16H2,1H3,(H,40,41).
What are the key properties of 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 562.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 71622401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).