About (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide
(3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide (PubChem CID 170382546) has the molecular formula C26H22F3N5O3
and a molecular weight of 509.49 g/mol. Its IUPAC name is (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide.
Molecular Properties
| Compound Name | (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide |
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| PubChem CID | 170382546 |
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| Molecular Formula | C26H22F3N5O3 |
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| Molecular Weight | 509.49 g/mol |
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| Exact Mass | 509.17 |
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| IUPAC Name | (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide |
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| SMILES | Cc1cc(F)c(NC(=O)N2OCC[C@@H]2c2cccc(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1F |
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| InChI | InChI=1S/C26H22F3N5O3/c1-14-10-17(28)21(32-26(36)34-22(8-9-37-34)15-4-3-5-16(27)11-15)12-20(14)31-19-7-6-18-23(24(19)29)25(35)33(2)13-30-18/h3-7,10-13,22,31H,8-9H2,1-2H3,(H,32,36)/t22-/m1/s1 |
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| InChIKey | XUKXOHAAMKECDG-JOCHJYFZSA-N |
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| XLogP | 5.31 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.49 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide (CID 170382546) is (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide is Cc1cc(F)c(NC(=O)N2OCC[C@@H]2c2cccc(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1F.
What is the InChIKey of (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide?
The InChIKey is XUKXOHAAMKECDG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-14-10-17(28)21(32-26(36)34-22(8-9-37-34)15-4-3-5-16(27)11-15)12-20(14)31-19-7-6-18-23(24(19)29)25(35)33(2)13-30-18/h3-7,10-13,22,31H,8-9H2,1-2H3,(H,32,36)/t22-/m1/s1.
What are the key properties of (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide?
(3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]-3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 170382546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).