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

C36H31FN4O5 — CID 66653464

IUPACpropyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(-c2nc(C(=O)c3ccc4c(c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n4CCC)n3ccccc23)c1
InChIInChI=1S/C36H31FN4O5/c1-3-17-40-29-16-13-25(21-28(29)34(43)41(36(40)45)22-23-11-14-27(37)15-12-23)32(42)33-38-31(30-10-5-6-18-39(30)33)24-8-7-9-26(20-24)35(44)46-19-4-2/h5-16,18,20-21H,3-4,17,19,22H2,1-2H3
InChIKeyGTOWXRHGWIWYBP-UHFFFAOYSA-N
MW618.67 g/mol
LogP5.87
Rot. Bonds10

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

propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (PubChem CID 66653464) has the molecular formula C36H31FN4O5 and a molecular weight of 618.67 g/mol. Its IUPAC name is propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
PubChem CID66653464
Molecular FormulaC36H31FN4O5
Molecular Weight618.67 g/mol
Exact Mass618.23
IUPAC Namepropyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(-c2nc(C(=O)c3ccc4c(c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n4CCC)n3ccccc23)c1
InChIInChI=1S/C36H31FN4O5/c1-3-17-40-29-16-13-25(21-28(29)34(43)41(36(40)45)22-23-11-14-27(37)15-12-23)32(42)33-38-31(30-10-5-6-18-39(30)33)24-8-7-9-26(20-24)35(44)46-19-4-2/h5-16,18,20-21H,3-4,17,19,22H2,1-2H3
InChIKeyGTOWXRHGWIWYBP-UHFFFAOYSA-N
XLogP5.87
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The IUPAC name of propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (CID 66653464) is propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The canonical SMILES for propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is CCCOC(=O)c1cccc(-c2nc(C(=O)c3ccc4c(c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n4CCC)n3ccccc23)c1.
What is the InChIKey of propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The InChIKey is GTOWXRHGWIWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O5/c1-3-17-40-29-16-13-25(21-28(29)34(43)41(36(40)45)22-23-11-14-27(37)15-12-23)32(42)33-38-31(30-10-5-6-18-39(30)33)24-8-7-9-26(20-24)35(44)46-19-4-2/h5-16,18,20-21H,3-4,17,19,22H2,1-2H3.
What are the key properties of propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate has a molecular weight of 618.67 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is sourced from PubChem (CID 66653464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).