6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C63H75F3N22O12 — CID 25081941

About 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 25081941) has the molecular formula C63H75F3N22O12 and a molecular weight of 1389.43 g/mol. Its IUPAC name is 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 25081941
• Molecular Formula: C63H75F3N22O12
• Molecular Weight: 1389.43 g/mol
• Exact Mass: 1388.59
• IUPAC Name: 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC1COc2c(N3CCN(/C(N)=N\C(N)=N\CCN(CC/N=C(N)/N=C(/N)N4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn7c6c5OCC7C)CC4)CC/N=C(N)/N=C(/N)N4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn7c6c5OCC7C)CC4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C63H75F3N22O12/c1-31-28-98-52-43-34(49(89)37(55(92)93)25-86(31)43)22-40(64)46(52)80-10-16-83(17-11-80)61(70)76-58(67)73-4-7-79(8-5-74-59(68)77-62(71)84-18-12-81(13-19-84)47-41(65)23-35-44-53(47)99-29-32(2)87(44)26-38(50(35)90)56(94)95)9-6-75-60(69)78-63(72)85-20-14-82(15-21-85)48-42(66)24-36-45-54(48)100-30-33(3)88(45)27-39(51(36)91)57(96)97/h22-27,31-33H,4-21,28-30H2,1-3H3,(H,92,93)(H,94,95)(H,96,97)(H4,67,70,73,76)(H4,68,71,74,77)(H4,69,72,75,78)
• InChIKey: CFGCXIQQSLBHDR-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 458.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.43
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 25081941) is 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-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 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1COc2c(N3CCN(/C(N)=N\C(N)=N\CCN(CC/N=C(N)/N=C(/N)N4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn7c6c5OCC7C)CC4)CC/N=C(N)/N=C(/N)N4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn7c6c5OCC7C)CC4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is CFGCXIQQSLBHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H75F3N22O12/c1-31-28-98-52-43-34(49(89)37(55(92)93)25-86(31)43)22-40(64)46(52)80-10-16-83(17-11-80)61(70)76-58(67)73-4-7-79(8-5-74-59(68)77-62(71)84-18-12-81(13-19-84)47-41(65)23-35-44-53(47)99-29-32(2)87(44)26-38(50(35)90)56(94)95)9-6-75-60(69)78-63(72)85-20-14-82(15-21-85)48-42(66)24-36-45-54(48)100-30-33(3)88(45)27-39(51(36)91)57(96)97/h22-27,31-33H,4-21,28-30H2,1-3H3,(H,92,93)(H,94,95)(H,96,97)(H4,67,70,73,76)(H4,68,71,74,77)(H4,69,72,75,78).

What are the key properties of 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 1389.43 g/mol, XLogP of -0.04, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(Z)-N'-[N'-[2-[bis[2-[[amino-[(Z)-[amino-[4-(11-carboxy-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]methylidene]amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 25081941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).