carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)

C91H94F5N19O20 — CID 159291526

About carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)

carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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) (PubChem CID 159291526) has the molecular formula C91H94F5N19O20 and a molecular weight of 1868.86 g/mol. Its IUPAC name is carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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).

Molecular Properties

• Compound Name: carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)
• PubChem CID: 159291526
• Molecular Formula: C91H94F5N19O20
• Molecular Weight: 1868.86 g/mol
• Exact Mass: 1867.68
• IUPAC Name: carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)
• SMILES: CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C=O.[H]/N=C(/C/C(=N\[H])N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1)N1CCN(c2c(F)cc3c(=O)ccn4c3c2OCC4C)CC1.[H]/N=C(\C[N+]#[C-])N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1
• InChI: InChI=1S/C36H38F2N8O6.C20H20FN5O4.2C17H18FN3O4.CO2/c1-19-17-51-34-29-21(26(47)3-4-45(19)29)13-24(37)31(34)43-9-5-41(6-10-43)27(39)15-28(40)42-7-11-44(12-8-42)32-25(38)14-22-30-35(32)52-18-20(2)46(30)16-23(33(22)48)36(49)50;1-11-10-30-19-16-12(18(27)13(20(28)29)9-26(11)16)7-14(21)17(19)25-5-3-24(4-6-25)15(22)8-23-2;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;2-1-3/h3-4,13-14,16,19-20,39-40H,5-12,15,17-18H2,1-2H3,(H,49,50);7,9,11,22H,3-6,8,10H2,1H3,(H,28,29);2*6-7,9,19H,2-5,8H2,1H3,(H,23,24);/b39-27-,40-28+;22-15+
• InChIKey: LAENIGNXMPWCFV-KJICMAMLSA-N
• XLogP: 7.12
• TPSA: 465.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.86
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)?

The IUPAC name of carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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) (CID 159291526) is carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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).

What is the SMILES notation for carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)?

The canonical SMILES for carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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) is CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C=O.[H]/N=C(/C/C(=N\[H])N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1)N1CCN(c2c(F)cc3c(=O)ccn4c3c2OCC4C)CC1.[H]/N=C(\C[N+]#[C-])N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1.

What is the InChIKey of carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)?

The InChIKey is LAENIGNXMPWCFV-KJICMAMLSA-N. The full InChI is InChI=1S/C36H38F2N8O6.C20H20FN5O4.2C17H18FN3O4.CO2/c1-19-17-51-34-29-21(26(47)3-4-45(19)29)13-24(37)31(34)43-9-5-41(6-10-43)27(39)15-28(40)42-7-11-44(12-8-42)32-25(38)14-22-30-35(32)52-18-20(2)46(30)16-23(33(22)48)36(49)50;1-11-10-30-19-16-12(18(27)13(20(28)29)9-26(11)16)7-14(21)17(19)25-5-3-24(4-6-25)15(22)8-23-2;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;2-1-3/h3-4,13-14,16,19-20,39-40H,5-12,15,17-18H2,1-2H3,(H,49,50);7,9,11,22H,3-6,8,10H2,1H3,(H,28,29);2*6-7,9,19H,2-5,8H2,1H3,(H,23,24);/b39-27-,40-28+;22-15+;;;.

What are the key properties of carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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)?

carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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) has a molecular weight of 1868.86 g/mol, XLogP of 7.12, 12 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;7-fluoro-6-[4-[3-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-3-iminopropanimidoyl]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-6-[4-(2-isocyanoethanimidoyl)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;bis(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) is sourced from PubChem (CID 159291526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).