methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate

C35H29FN4O6 — CID 66653634

IUPACmethyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
SMILESCCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)OC)c4)c4ccccn34)ccc21
InChIInChI=1S/C35H29FN4O6/c1-3-16-39-28-15-10-23(21-27(28)33(42)40(35(39)44)18-19-46-26-13-11-25(36)12-14-26)31(41)32-37-30(29-9-4-5-17-38(29)32)22-7-6-8-24(20-22)34(43)45-2/h4-15,17,20-21H,3,16,18-19H2,1-2H3
InChIKeySSYURDXOLFJECE-UHFFFAOYSA-N
MW620.64 g/mol
LogP5.12
Rot. Bonds10

About methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate

methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (PubChem CID 66653634) has the molecular formula C35H29FN4O6 and a molecular weight of 620.64 g/mol. Its IUPAC name is methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
PubChem CID66653634
Molecular FormulaC35H29FN4O6
Molecular Weight620.64 g/mol
Exact Mass620.21
IUPAC Namemethyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
SMILESCCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)OC)c4)c4ccccn34)ccc21
InChIInChI=1S/C35H29FN4O6/c1-3-16-39-28-15-10-23(21-27(28)33(42)40(35(39)44)18-19-46-26-13-11-25(36)12-14-26)31(41)32-37-30(29-9-4-5-17-38(29)32)22-7-6-8-24(20-22)34(43)45-2/h4-15,17,20-21H,3,16,18-19H2,1-2H3
InChIKeySSYURDXOLFJECE-UHFFFAOYSA-N
XLogP5.12
TPSA113.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (CID 66653634) is methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is CCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)OC)c4)c4ccccn34)ccc21.
What is the InChIKey of methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The InChIKey is SSYURDXOLFJECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O6/c1-3-16-39-28-15-10-23(21-27(28)33(42)40(35(39)44)18-19-46-26-13-11-25(36)12-14-26)31(41)32-37-30(29-9-4-5-17-38(29)32)22-7-6-8-24(20-22)34(43)45-2/h4-15,17,20-21H,3,16,18-19H2,1-2H3.
What are the key properties of methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate has a molecular weight of 620.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is sourced from PubChem (CID 66653634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).