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

C37H32FN5O6 — CID 56597508

IUPAC2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)OCCN5CCOCC5)c4)c4ccccn34)ccc21
InChIInChI=1S/C37H32FN5O6/c1-40-30-13-10-26(22-29(30)35(45)43(37(40)47)23-24-8-11-28(38)12-9-24)33(44)34-39-32(31-7-2-3-14-42(31)34)25-5-4-6-27(21-25)36(46)49-20-17-41-15-18-48-19-16-41/h2-14,21-22H,15-20,23H2,1H3
InChIKeyZRHLXOPCRJVZDT-UHFFFAOYSA-N
MW661.69 g/mol
LogP3.92
Rot. Bonds9

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

2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (PubChem CID 56597508) has the molecular formula C37H32FN5O6 and a molecular weight of 661.69 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
PubChem CID56597508
Molecular FormulaC37H32FN5O6
Molecular Weight661.69 g/mol
Exact Mass661.23
IUPAC Name2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)OCCN5CCOCC5)c4)c4ccccn34)ccc21
InChIInChI=1S/C37H32FN5O6/c1-40-30-13-10-26(22-29(30)35(45)43(37(40)47)23-24-8-11-28(38)12-9-24)33(44)34-39-32(31-7-2-3-14-42(31)34)25-5-4-6-27(21-25)36(46)49-20-17-41-15-18-48-19-16-41/h2-14,21-22H,15-20,23H2,1H3
InChIKeyZRHLXOPCRJVZDT-UHFFFAOYSA-N
XLogP3.92
TPSA117.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (CID 56597508) is 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)OCCN5CCOCC5)c4)c4ccccn34)ccc21.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The InChIKey is ZRHLXOPCRJVZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN5O6/c1-40-30-13-10-26(22-29(30)35(45)43(37(40)47)23-24-8-11-28(38)12-9-24)33(44)34-39-32(31-7-2-3-14-42(31)34)25-5-4-6-27(21-25)36(46)49-20-17-41-15-18-48-19-16-41/h2-14,21-22H,15-20,23H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate has a molecular weight of 661.69 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is sourced from PubChem (CID 56597508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).