N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide

C29H37FN8O3 — CID 58744913

About N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide

N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide (PubChem CID 58744913) has the molecular formula C29H37FN8O3 and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
• PubChem CID: 58744913
• Molecular Formula: C29H37FN8O3
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.30
• IUPAC Name: N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
• SMILES: CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCCN=C(N)N)cn4c3c2Oc2ccccc2-4)CC1
• InChI: InChI=1S/C29H37FN8O3/c1-36-13-15-37(16-14-36)12-6-11-33-24-21(30)17-19-25-27(24)41-23-8-3-2-7-22(23)38(25)18-20(26(19)39)28(40)34-9-4-5-10-35-29(31)32/h2-3,7-8,17-18,33H,4-6,9-16H2,1H3,(H,34,40)(H4,31,32,35)
• InChIKey: XYPONQRJTUBJGB-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 143.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

The IUPAC name of N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide (CID 58744913) is N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide.

What is the SMILES notation for N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

The canonical SMILES for N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide is CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCCN=C(N)N)cn4c3c2Oc2ccccc2-4)CC1.

What is the InChIKey of N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

The InChIKey is XYPONQRJTUBJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O3/c1-36-13-15-37(16-14-36)12-6-11-33-24-21(30)17-19-25-27(24)41-23-8-3-2-7-22(23)38(25)18-20(26(19)39)28(40)34-9-4-5-10-35-29(31)32/h2-3,7-8,17-18,33H,4-6,9-16H2,1H3,(H,34,40)(H4,31,32,35).

What are the key properties of N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide?

N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 2.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide is sourced from PubChem (CID 58744913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).