N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide

C97H122F4N20O22 — CID 161324065

About N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide

N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide (PubChem CID 161324065) has the molecular formula C97H122F4N20O22 and a molecular weight of 1996.15 g/mol. Its IUPAC name is N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

• Compound Name: N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
• PubChem CID: 161324065
• Molecular Formula: C97H122F4N20O22
• Molecular Weight: 1996.15 g/mol
• Exact Mass: 1994.90
• IUPAC Name: N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
• SMILES: COC1(C)CCC(N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n2C1.Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)C(C)COCC3N(C)C(=O)C(=O)N(C)C)ccc1F.Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC(C)(C)CCC3N(C)C(=O)C(=O)N(C)C)ccc1F.Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)C(C)CCCC3N(C)C(=O)C(=O)N(C)C)cc1F
• InChI: InChI=1S/C25H32FN5O6.C25H32FN5O5.C24H30FN5O5.C23H28FN5O6/c1-14-11-15(7-8-16(14)26)12-27-21(33)18-19(32)22(34)31-13-25(2,37-6)10-9-17(20(31)28-18)30(5)24(36)23(35)29(3)4;1-14-11-15(7-8-16(14)26)12-27-21(33)18-19(32)22(34)31-13-25(2,3)10-9-17(20(31)28-18)30(6)24(36)23(35)29(4)5;1-13-9-10-15(11-16(13)25)12-26-21(32)18-19(31)22(33)30-14(2)7-6-8-17(20(30)27-18)29(5)24(35)23(34)28(3)4;1-12-8-14(6-7-15(12)24)9-25-20(31)17-18(30)21(32)29-13(2)10-35-11-16(19(29)26-17)28(5)23(34)22(33)27(3)4/h7-8,11,17,32H,9-10,12-13H2,1-6H3,(H,27,33);7-8,11,17,32H,9-10,12-13H2,1-6H3,(H,27,33);9-11,14,17,31H,6-8,12H2,1-5H3,(H,26,32);6-8,13,16,30H,9-11H2,1-5H3,(H,25,31)
• InChIKey: VKNKTFRFXQLEMN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 517.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.15
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?

The IUPAC name of N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide (CID 161324065) is N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide.

What is the SMILES notation for N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?

The canonical SMILES for N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide is COC1(C)CCC(N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n2C1.Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)C(C)COCC3N(C)C(=O)C(=O)N(C)C)ccc1F.Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC(C)(C)CCC3N(C)C(=O)C(=O)N(C)C)ccc1F.Cc1ccc(CNC(=O)c2nc3n(c(=O)c2O)C(C)CCCC3N(C)C(=O)C(=O)N(C)C)cc1F.

What is the InChIKey of N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?

The InChIKey is VKNKTFRFXQLEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O6.C25H32FN5O5.C24H30FN5O5.C23H28FN5O6/c1-14-11-15(7-8-16(14)26)12-27-21(33)18-19(32)22(34)31-13-25(2,37-6)10-9-17(20(31)28-18)30(5)24(36)23(35)29(3)4;1-14-11-15(7-8-16(14)26)12-27-21(33)18-19(32)22(34)31-13-25(2,3)10-9-17(20(31)28-18)30(6)24(36)23(35)29(4)5;1-13-9-10-15(11-16(13)25)12-26-21(32)18-19(31)22(33)30-14(2)7-6-8-17(20(30)27-18)29(5)24(35)23(34)28(3)4;1-12-8-14(6-7-15(12)24)9-25-20(31)17-18(30)21(32)29-13(2)10-35-11-16(19(29)26-17)28(5)23(34)22(33)27(3)4/h7-8,11,17,32H,9-10,12-13H2,1-6H3,(H,27,33);7-8,11,17,32H,9-10,12-13H2,1-6H3,(H,27,33);9-11,14,17,31H,6-8,12H2,1-5H3,(H,26,32);6-8,13,16,30H,9-11H2,1-5H3,(H,25,31).

What are the key properties of N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?

N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide has a molecular weight of 1996.15 g/mol, XLogP of 5.01, 17 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 161324065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).