1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole

C287H433N31O14S — CID 158531578

About 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole

1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole (PubChem CID 158531578) has the molecular formula C287H433N31O14S and a molecular weight of 4573.89 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole.

Molecular Properties

• Compound Name: 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole
• PubChem CID: 158531578
• Molecular Formula: C287H433N31O14S
• Molecular Weight: 4573.89 g/mol
• Exact Mass: 4570.38
• IUPAC Name: 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole
• SMILES: C1=CC2N=CN=CC2=N1.C1=NCc2ccccc21.C1=NN=NC1.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1CNCC2COc3ccccc3N12.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2[nH]1.c1cc2ocnc2cn1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)Cc1cccnc1-2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCC1CNCCN21.c1ccc2c(c1)OCC1COCCN21.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccncc1.c1ccncc1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2.c1cncnc1.c1cocn1.c1cscn1
• InChI: InChI=1S/C12H9N.C11H12N2O2.C11H14N2O.C11H13NO2.C9H7NO.2C9H11N.C9H7N.C9H11N.C9H8O.C8H9NO.C8H9N.2C8H7N.C8H6O2.2C7H5NO.C6H5N3.C6H4N2O.2C5H5N.C4H4N2.25C4H10.C3H3NO.C3H3NS.C2H3N3/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11;14-11-6-12-5-8-7-15-10-4-2-1-3-9(10)13(8)11;1-2-4-11-10(3-1)13-6-5-12-7-9(13)8-14-11;1-2-4-11-10(3-1)12-5-6-13-7-9(12)8-14-11;11-9-6-5-7-3-1-2-4-8(7)10-9;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-9-5-7-3-1-2-4-8(7)6-9;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-3-7-4-9-5(1)6;1-2-7-3-5-6(1)9-4-8-5;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;25*1-4(2)3;2*1-2-5-3-4-1;1-2-4-5-3-1/h1-7H,8H2;1-4,8,12H,5-7H2;1-4,9,12H,5-8H2;1-4,9H,5-8H2;1-6H,(H,10,11);3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-4H,5-6H2;1-4,9H,5-6H2;2,4,6H,1,3,5H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;3*1-5H;1-4H;2*1-5H;1-4H;25*4H,1-3H3;2*1-3H;1H,2H2
• InChIKey: HNKZXJCPBPXULN-UHFFFAOYSA-N
• XLogP: 75.17
• TPSA: 541.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Heavy Atoms: 333
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4573.89
LogP ≤ 5	75.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole?

The IUPAC name of 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole (CID 158531578) is 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole.

What is the SMILES notation for 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole?

The canonical SMILES for 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole is C1=CC2N=CN=CC2=N1.C1=NCc2ccccc21.C1=NN=NC1.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1CNCC2COc3ccccc3N12.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2[nH]1.c1cc2ocnc2cn1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)Cc1cccnc1-2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCC1CNCCN21.c1ccc2c(c1)OCC1COCCN21.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccncc1.c1ccncc1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2.c1cncnc1.c1cocn1.c1cscn1.

What is the InChIKey of 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole?

The InChIKey is HNKZXJCPBPXULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C11H12N2O2.C11H14N2O.C11H13NO2.C9H7NO.2C9H11N.C9H7N.C9H11N.C9H8O.C8H9NO.C8H9N.2C8H7N.C8H6O2.2C7H5NO.C6H5N3.C6H4N2O.2C5H5N.C4H4N2.25C4H10.C3H3NO.C3H3NS.C2H3N3/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11;14-11-6-12-5-8-7-15-10-4-2-1-3-9(10)13(8)11;1-2-4-11-10(3-1)13-6-5-12-7-9(13)8-14-11;1-2-4-11-10(3-1)12-5-6-13-7-9(12)8-14-11;11-9-6-5-7-3-1-2-4-8(7)10-9;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-9-5-7-3-1-2-4-8(7)6-9;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-3-7-4-9-5(1)6;1-2-7-3-5-6(1)9-4-8-5;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;25*1-4(2)3;2*1-2-5-3-4-1;1-2-4-5-3-1/h1-7H,8H2;1-4,8,12H,5-7H2;1-4,9,12H,5-8H2;1-4,9H,5-8H2;1-6H,(H,10,11);3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-4H,5-6H2;1-4,9H,5-6H2;2,4,6H,1,3,5H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;3*1-5H;1-4H;2*1-5H;1-4H;25*4H,1-3H3;2*1-3H;1H,2H2.

What are the key properties of 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole?

1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole has a molecular weight of 4573.89 g/mol, XLogP of 75.17, 0 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole is sourced from PubChem (CID 158531578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).