N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C18H16FIN4O7 — CID 90436412

About N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 90436412) has the molecular formula C18H16FIN4O7 and a molecular weight of 546.25 g/mol. Its IUPAC name is N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 90436412
• Molecular Formula: C18H16FIN4O7
• Molecular Weight: 546.25 g/mol
• Exact Mass: 546.00
• IUPAC Name: N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: O=C1COc2cc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)I)c(=O)n3)ccc2N1
• InChI: InChI=1S/C18H16FIN4O7/c19-18(20)14(27)11(6-25)31-16(18)24-4-3-12(23-17(24)29)22-15(28)8-1-2-9-10(5-8)30-7-13(26)21-9/h1-5,11,14,16,25,27H,6-7H2,(H,21,26)(H,22,23,28,29)/t11-,14-,16?,18?/m1/s1
• InChIKey: WGQWORXNLUDRBA-HWOIJEIESA-N
• XLogP: 0.18
• TPSA: 152.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.25
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 90436412) is N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)Nc3ccn(C4O[C@H](CO)[C@@H](O)C4(F)I)c(=O)n3)ccc2N1.

What is the InChIKey of N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is WGQWORXNLUDRBA-HWOIJEIESA-N. The full InChI is InChI=1S/C18H16FIN4O7/c19-18(20)14(27)11(6-25)31-16(18)24-4-3-12(23-17(24)29)22-15(28)8-1-2-9-10(5-8)30-7-13(26)21-9/h1-5,11,14,16,25,27H,6-7H2,(H,21,26)(H,22,23,28,29)/t11-,14-,16?,18?/m1/s1.

What are the key properties of N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 546.25 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 90436412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).