1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate

C111H144ClFIN23O24 — CID 161372251

About 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate

1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate (PubChem CID 161372251) has the molecular formula C111H144ClFIN23O24 and a molecular weight of 2365.86 g/mol. Its IUPAC name is 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate.

Molecular Properties

• Compound Name: 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate
• PubChem CID: 161372251
• Molecular Formula: C111H144ClFIN23O24
• Molecular Weight: 2365.86 g/mol
• Exact Mass: 2363.95
• IUPAC Name: 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate
• SMILES: COC(=O)C1COCCN1.COC(=O)C1COCCN1C(=O)NCc1ccccc1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC4COCCN4C3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC4COCCN4C3=O)c2CN1C(=O)OC(C)(C)C.O=C1C2COCCN2C(=O)N1Cc1ccccc1.O=C1N(Cc2ccccc2)CC2COCCN12.O=C1NCC2COCCN12.O=C=NCc1ccccc1
• InChI: InChI=1S/C21H23ClFN5O3.C18H27N5O4.C14H18N2O4.C13H14N2O3.C13H16N2O2.C12H18IN3O2.C8H7NO.C6H10N2O2.C6H11NO3/c1-13-9-28-19(11-26(13)20(29)7-14-2-3-17(23)16(22)6-14)18(8-24-28)27-10-15-12-31-5-4-25(15)21(27)30;1-12-8-23-15(10-21(12)17(25)27-18(2,3)4)14(7-19-23)22-9-13-11-26-6-5-20(13)16(22)24;1-19-13(17)12-10-20-8-7-16(12)14(18)15-9-11-5-3-2-4-6-11;16-12-11-9-18-7-6-14(11)13(17)15(12)8-10-4-2-1-3-5-10;16-13-14(8-11-4-2-1-3-5-11)9-12-10-17-7-6-15(12)13;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;10-7-9-6-8-4-2-1-3-5-8;9-6-7-3-5-4-10-2-1-8(5)6;1-9-6(8)5-4-10-3-2-7-5/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3;7,12-13H,5-6,8-11H2,1-4H3;2-6,12H,7-10H2,1H3,(H,15,18);1-5,11H,6-9H2;1-5,12H,6-10H2;5,8H,6-7H2,1-4H3;1-5H,6H2;5H,1-4H2,(H,7,9);5,7H,2-4H2,1H3/t13-,15?;12-,13?;;;;8-;;;/m00...0.../s1
• InChIKey: VQPPCJNXNMRSGF-BYHXQRHHSA-N
• XLogP: 9.60
• TPSA: 467.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.86
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate?

The IUPAC name of 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate (CID 161372251) is 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate.

What is the SMILES notation for 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate?

The canonical SMILES for 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate is COC(=O)C1COCCN1.COC(=O)C1COCCN1C(=O)NCc1ccccc1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC4COCCN4C3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC4COCCN4C3=O)c2CN1C(=O)OC(C)(C)C.O=C1C2COCCN2C(=O)N1Cc1ccccc1.O=C1N(Cc2ccccc2)CC2COCCN12.O=C1NCC2COCCN12.O=C=NCc1ccccc1.

What is the InChIKey of 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate?

The InChIKey is VQPPCJNXNMRSGF-BYHXQRHHSA-N. The full InChI is InChI=1S/C21H23ClFN5O3.C18H27N5O4.C14H18N2O4.C13H14N2O3.C13H16N2O2.C12H18IN3O2.C8H7NO.C6H10N2O2.C6H11NO3/c1-13-9-28-19(11-26(13)20(29)7-14-2-3-17(23)16(22)6-14)18(8-24-28)27-10-15-12-31-5-4-25(15)21(27)30;1-12-8-23-15(10-21(12)17(25)27-18(2,3)4)14(7-19-23)22-9-13-11-26-6-5-20(13)16(22)24;1-19-13(17)12-10-20-8-7-16(12)14(18)15-9-11-5-3-2-4-6-11;16-12-11-9-18-7-6-14(11)13(17)15(12)8-10-4-2-1-3-5-10;16-13-14(8-11-4-2-1-3-5-11)9-12-10-17-7-6-15(12)13;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;10-7-9-6-8-4-2-1-3-5-8;9-6-7-3-5-4-10-2-1-8(5)6;1-9-6(8)5-4-10-3-2-7-5/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3;7,12-13H,5-6,8-11H2,1-4H3;2-6,12H,7-10H2,1H3,(H,15,18);1-5,11H,6-9H2;1-5,12H,6-10H2;5,8H,6-7H2,1-4H3;1-5H,6H2;5H,1-4H2,(H,7,9);5,7H,2-4H2,1H3/t13-,15?;12-,13?;;;;8-;;;/m00...0.../s1.

What are the key properties of 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate?

1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate has a molecular weight of 2365.86 g/mol, XLogP of 9.60, 14 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-3-one;2-benzyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione;2-benzyl-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,6,8,8a-tetrahydro-1H-imidazo[5,1-c][1,4]oxazin-3-one;isocyanatomethylbenzene;methyl 4-(benzylcarbamoyl)morpholine-3-carboxylate;methyl morpholine-3-carboxylate is sourced from PubChem (CID 161372251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).