[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide

C42H40F2N6O12S — CID 158165074

About [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide

[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide (PubChem CID 158165074) has the molecular formula C42H40F2N6O12S and a molecular weight of 890.87 g/mol. Its IUPAC name is [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide.

Molecular Properties

• Compound Name: [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
• PubChem CID: 158165074
• Molecular Formula: C42H40F2N6O12S
• Molecular Weight: 890.87 g/mol
• Exact Mass: 890.24
• IUPAC Name: [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
• SMILES: C=C1COCC(O)c2nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n21.C=C1COCC(O)c2nc(C(=O)NCc3ccc(F)c(C)c3)c(OS(=O)(=O)c3ccccc3)c(=O)n21
• InChI: InChI=1S/C24H22FN3O7S.C18H18FN3O5/c1-14-10-16(8-9-18(14)25)11-26-23(30)20-21(35-36(32,33)17-6-4-3-5-7-17)24(31)28-15(2)12-34-13-19(29)22(28)27-20;1-9-5-11(3-4-12(9)19)6-20-17(25)14-15(24)18(26)22-10(2)7-27-8-13(23)16(22)21-14/h3-10,19,29H,2,11-13H2,1H3,(H,26,30);3-5,13,23-24H,2,6-8H2,1H3,(H,20,25)
• InChIKey: FWSXALBHAZQRTC-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 250.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.87
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?

The IUPAC name of [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide (CID 158165074) is [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide.

What is the SMILES notation for [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?

The canonical SMILES for [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide is C=C1COCC(O)c2nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n21.C=C1COCC(O)c2nc(C(=O)NCc3ccc(F)c(C)c3)c(OS(=O)(=O)c3ccccc3)c(=O)n21.

What is the InChIKey of [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?

The InChIKey is FWSXALBHAZQRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O7S.C18H18FN3O5/c1-14-10-16(8-9-18(14)25)11-26-23(30)20-21(35-36(32,33)17-6-4-3-5-7-17)24(31)28-15(2)12-34-13-19(29)22(28)27-20;1-9-5-11(3-4-12(9)19)6-20-17(25)14-15(24)18(26)22-10(2)7-27-8-13(23)16(22)21-14/h3-10,19,29H,2,11-13H2,1H3,(H,26,30);3-5,13,23-24H,2,6-8H2,1H3,(H,20,25).

What are the key properties of [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?

[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide has a molecular weight of 890.87 g/mol, XLogP of 2.78, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 158165074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).