About methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate
methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (PubChem CID 66653525) has the molecular formula C32H23FN4O5
and a molecular weight of 562.56 g/mol. Its IUPAC name is methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate |
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| PubChem CID | 66653525 |
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| Molecular Formula | C32H23FN4O5 |
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| Molecular Weight | 562.56 g/mol |
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| Exact Mass | 562.17 |
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| IUPAC Name | methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate |
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| SMILES | COC(=O)c1cccc(-c2nc(C(=O)c3ccc4c(c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n4C)n3ccccc23)c1 |
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| InChI | InChI=1S/C32H23FN4O5/c1-35-25-14-11-21(17-24(25)30(39)37(32(35)41)18-19-9-12-23(33)13-10-19)28(38)29-34-27(26-8-3-4-15-36(26)29)20-6-5-7-22(16-20)31(40)42-2/h3-17H,18H2,1-2H3 |
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| InChIKey | IYOCNBYMWHPDJE-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 104.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.56 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 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 methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate (CID 66653525) is methyl 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 methyl 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 methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate is COC(=O)c1cccc(-c2nc(C(=O)c3ccc4c(c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n4C)n3ccccc23)c1.
What is the InChIKey of methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
The InChIKey is IYOCNBYMWHPDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN4O5/c1-35-25-14-11-21(17-24(25)30(39)37(32(35)41)18-19-9-12-23(33)13-10-19)28(38)29-34-27(26-8-3-4-15-36(26)29)20-6-5-7-22(16-20)31(40)42-2/h3-17H,18H2,1-2H3.
What are the key properties of methyl 3-[3-[3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoate?
methyl 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 562.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 66653525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).