6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine

C60H71F4N17O12 — CID 160830311

About 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine

6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine (PubChem CID 160830311) has the molecular formula C60H71F4N17O12 and a molecular weight of 1298.33 g/mol. Its IUPAC name is 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine.

Molecular Properties

• Compound Name: 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine
• PubChem CID: 160830311
• Molecular Formula: C60H71F4N17O12
• Molecular Weight: 1298.33 g/mol
• Exact Mass: 1297.54
• IUPAC Name: 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine
• SMILES: C.C1CNCCN1.CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23.CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.[C-]#[N+]N=C(N)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1.[C-]#[N+]N=C(N)N1CCNCC1
• InChI: InChI=1S/C19H19FN6O4.C17H18FN3O4.C13H9F2NO4.C6H11N5.C4H10N2.CH4/c1-10-9-30-17-14-11(16(27)12(18(28)29)8-26(10)14)7-13(20)15(17)24-3-5-25(6-4-24)19(21)23-22-2;1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20;1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19;1-8-10-6(7)11-4-2-9-3-5-11;1-2-6-4-3-5-1;/h7-8,10H,3-6,9H2,1H3,(H2,21,23)(H,28,29);6-7,9,19H,2-5,8H2,1H3,(H,23,24);2-3,5H,4H2,1H3,(H,18,19);9H,2-5H2,(H2,7,10);5-6H,1-4H2;1H4
• InChIKey: SGSGCKXVMLCTII-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 352.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine?

The IUPAC name of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine (CID 160830311) is 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine.

What is the SMILES notation for 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine?

The canonical SMILES for 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine is C.C1CNCCN1.CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23.CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.[C-]#[N+]N=C(N)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1.[C-]#[N+]N=C(N)N1CCNCC1.

What is the InChIKey of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine?

The InChIKey is SGSGCKXVMLCTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O4.C17H18FN3O4.C13H9F2NO4.C6H11N5.C4H10N2.CH4/c1-10-9-30-17-14-11(16(27)12(18(28)29)8-26(10)14)7-13(20)15(17)24-3-5-25(6-4-24)19(21)23-22-2;1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20;1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19;1-8-10-6(7)11-4-2-9-3-5-11;1-2-6-4-3-5-1;/h7-8,10H,3-6,9H2,1H3,(H2,21,23)(H,28,29);6-7,9,19H,2-5,8H2,1H3,(H,23,24);2-3,5H,4H2,1H3,(H,18,19);9H,2-5H2,(H2,7,10);5-6H,1-4H2;1H4.

What are the key properties of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine?

6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine has a molecular weight of 1298.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine is sourced from PubChem (CID 160830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).