(4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

C25H26ClFN6O4 — CID 127050677

About (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 127050677) has the molecular formula C25H26ClFN6O4 and a molecular weight of 528.97 g/mol. Its IUPAC name is (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 127050677
• Molecular Formula: C25H26ClFN6O4
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.17
• IUPAC Name: (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CN1CCC(COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)[C@H]2COC(=O)N2)CC1
• InChI: InChI=1S/C25H26ClFN6O4/c1-33-6-4-14(5-7-33)11-36-22-10-19-16(9-20(22)31-24(34)21-12-37-25(35)32-21)23(29-13-28-19)30-15-2-3-18(27)17(26)8-15/h2-3,8-10,13-14,21H,4-7,11-12H2,1H3,(H,31,34)(H,32,35)(H,28,29,30)/t21-/m1/s1
• InChIKey: QJNFLDOCYAZALV-OAQYLSRUSA-N
• XLogP: 3.93
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 127050677) is (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is CN1CCC(COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)[C@H]2COC(=O)N2)CC1.

What is the InChIKey of (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is QJNFLDOCYAZALV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26ClFN6O4/c1-33-6-4-14(5-7-33)11-36-22-10-19-16(9-20(22)31-24(34)21-12-37-25(35)32-21)23(29-13-28-19)30-15-2-3-18(27)17(26)8-15/h2-3,8-10,13-14,21H,4-7,11-12H2,1H3,(H,31,34)(H,32,35)(H,28,29,30)/t21-/m1/s1.

What are the key properties of (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

(4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 528.97 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 127050677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).