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

C30H19FN4O5 — CID 66653501

IUPAC3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C(=O)c3ccc4[nH]c(=O)n(Cc5ccc(F)cc5)c(=O)c4c3)n3ccccc23)c1
InChIInChI=1S/C30H19FN4O5/c31-21-10-7-17(8-11-21)16-35-28(37)22-15-19(9-12-23(22)32-30(35)40)26(36)27-33-25(24-6-1-2-13-34(24)27)18-4-3-5-20(14-18)29(38)39/h1-15H,16H2,(H,32,40)(H,38,39)
InChIKeyNNLIPQRBVKNIRW-UHFFFAOYSA-N
MW534.50 g/mol
LogP4.12
Rot. Bonds6

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

3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 66653501) has the molecular formula C30H19FN4O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID66653501
Molecular FormulaC30H19FN4O5
Molecular Weight534.50 g/mol
Exact Mass534.13
IUPAC Name3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C(=O)c3ccc4[nH]c(=O)n(Cc5ccc(F)cc5)c(=O)c4c3)n3ccccc23)c1
InChIInChI=1S/C30H19FN4O5/c31-21-10-7-17(8-11-21)16-35-28(37)22-15-19(9-12-23(22)32-30(35)40)26(36)27-33-25(24-6-1-2-13-34(24)27)18-4-3-5-20(14-18)29(38)39/h1-15H,16H2,(H,32,40)(H,38,39)
InChIKeyNNLIPQRBVKNIRW-UHFFFAOYSA-N
XLogP4.12
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 66653501) is 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is O=C(O)c1cccc(-c2nc(C(=O)c3ccc4[nH]c(=O)n(Cc5ccc(F)cc5)c(=O)c4c3)n3ccccc23)c1.
What is the InChIKey of 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is NNLIPQRBVKNIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19FN4O5/c31-21-10-7-17(8-11-21)16-35-28(37)22-15-19(9-12-23(22)32-30(35)40)26(36)27-33-25(24-6-1-2-13-34(24)27)18-4-3-5-20(14-18)29(38)39/h1-15H,16H2,(H,32,40)(H,38,39).
What are the key properties of 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 534.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 66653501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).