6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one

C115H95N17O11 — CID 157279353

About 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one

6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 157279353) has the molecular formula C115H95N17O11 and a molecular weight of 1891.13 g/mol. Its IUPAC name is 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one
• PubChem CID: 157279353
• Molecular Formula: C115H95N17O11
• Molecular Weight: 1891.13 g/mol
• Exact Mass: 1889.74
• IUPAC Name: 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one
• SMILES: CC(c1cc2c3c(c1)COC(=O)N3CC2)n1ccnc1.CN1CC(=O)Nc2ccc(-c3cccnc3)cc21.O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1.O=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3.O=C1COc2cc(-c3cncc4ccccc34)ccc2N1.O=C1Nc2ccc(-c3cccnc3)cc2CO1.O=C1Nc2ccc(-c3cncc4ccccc34)cc2CO1
• InChI: InChI=1S/C21H19N3O.C18H14N2O.2C17H12N2O2.C15H15N3O2.C14H13N3O.C13H10N2O2/c25-19-7-6-16-12-18(13-17-8-10-24(19)21(16)17)20(23-11-9-22-14-23)15-4-2-1-3-5-15;21-18-8-6-13-9-12(5-7-17(13)20-18)16-11-19-10-14-3-1-2-4-15(14)16;20-17-19-16-6-5-11(7-13(16)10-21-17)15-9-18-8-12-3-1-2-4-14(12)15;20-17-10-21-16-7-11(5-6-15(16)19-17)14-9-18-8-12-3-1-2-4-13(12)14;1-10(17-5-3-16-9-17)12-6-11-2-4-18-14(11)13(7-12)8-20-15(18)19;1-17-9-14(18)16-12-5-4-10(7-13(12)17)11-3-2-6-15-8-11;16-13-15-12-4-3-9(6-11(12)8-17-13)10-2-1-5-14-7-10/h1-5,9,11-14,20H,6-8,10H2;1-5,7,9-11H,6,8H2,(H,20,21);2*1-9H,10H2,(H,19,20);3,5-7,9-10H,2,4,8H2,1H3;2-8H,9H2,1H3,(H,16,18);1-7H,8H2,(H,15,16)
• InChIKey: AZMBZJPRJDNZSF-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 326.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.13
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one?

The IUPAC name of 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one (CID 157279353) is 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one.

What is the SMILES notation for 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one?

The canonical SMILES for 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one is CC(c1cc2c3c(c1)COC(=O)N3CC2)n1ccnc1.CN1CC(=O)Nc2ccc(-c3cccnc3)cc21.O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1.O=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3.O=C1COc2cc(-c3cncc4ccccc34)ccc2N1.O=C1Nc2ccc(-c3cccnc3)cc2CO1.O=C1Nc2ccc(-c3cncc4ccccc34)cc2CO1.

What is the InChIKey of 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one?

The InChIKey is AZMBZJPRJDNZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.C18H14N2O.2C17H12N2O2.C15H15N3O2.C14H13N3O.C13H10N2O2/c25-19-7-6-16-12-18(13-17-8-10-24(19)21(16)17)20(23-11-9-22-14-23)15-4-2-1-3-5-15;21-18-8-6-13-9-12(5-7-17(13)20-18)16-11-19-10-14-3-1-2-4-15(14)16;20-17-19-16-6-5-11(7-13(16)10-21-17)15-9-18-8-12-3-1-2-4-14(12)15;20-17-10-21-16-7-11(5-6-15(16)19-17)14-9-18-8-12-3-1-2-4-13(12)14;1-10(17-5-3-16-9-17)12-6-11-2-4-18-14(11)13(7-12)8-20-15(18)19;1-17-9-14(18)16-12-5-4-10(7-13(12)17)11-3-2-6-15-8-11;16-13-15-12-4-3-9(6-11(12)8-17-13)10-2-1-5-14-7-10/h1-5,9,11-14,20H,6-8,10H2;1-5,7,9-11H,6,8H2,(H,20,21);2*1-9H,10H2,(H,19,20);3,5-7,9-10H,2,4,8H2,1H3;2-8H,9H2,1H3,(H,16,18);1-7H,8H2,(H,15,16).

What are the key properties of 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one?

6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 1891.13 g/mol, XLogP of 21.79, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 157279353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).