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

C31H21FN4O5 — CID 54768042

IUPAC3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21
InChIInChI=1S/C31H21FN4O5/c1-34-24-13-10-20(16-23(24)29(38)36(31(34)41)17-18-8-11-22(32)12-9-18)27(37)28-33-26(25-7-2-3-14-35(25)28)19-5-4-6-21(15-19)30(39)40/h2-16H,17H2,1H3,(H,39,40)
InChIKeyZWZIGPRKJTVWLH-UHFFFAOYSA-N
MW548.53 g/mol
LogP4.13
Rot. Bonds6

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

3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 54768042) has the molecular formula C31H21FN4O5 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID54768042
Molecular FormulaC31H21FN4O5
Molecular Weight548.53 g/mol
Exact Mass548.15
IUPAC Name3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21
InChIInChI=1S/C31H21FN4O5/c1-34-24-13-10-20(16-23(24)29(38)36(31(34)41)17-18-8-11-22(32)12-9-18)27(37)28-33-26(25-7-2-3-14-35(25)28)19-5-4-6-21(15-19)30(39)40/h2-16H,17H2,1H3,(H,39,40)
InChIKeyZWZIGPRKJTVWLH-UHFFFAOYSA-N
XLogP4.13
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 54768042) is 3-[3-[3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21.
What is the InChIKey of 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is ZWZIGPRKJTVWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN4O5/c1-34-24-13-10-20(16-23(24)29(38)36(31(34)41)17-18-8-11-22(32)12-9-18)27(37)28-33-26(25-7-2-3-14-35(25)28)19-5-4-6-21(15-19)30(39)40/h2-16H,17H2,1H3,(H,39,40).
What are the key properties of 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 548.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 54768042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).