17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C36H41FN6O4 — CID 58744434

About 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58744434) has the molecular formula C36H41FN6O4 and a molecular weight of 640.76 g/mol. Its IUPAC name is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

• Compound Name: 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
• PubChem CID: 58744434
• Molecular Formula: C36H41FN6O4
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.32
• IUPAC Name: 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
• SMILES: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCCN3CCN(C)CC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
• InChI: InChI=1S/C36H41FN6O4/c1-40(2)13-7-6-11-38-32-27(37)19-25-33-35(32)47-31-20-24-23-9-4-5-10-29(23)46-30(24)21-28(31)43(33)22-26(34(25)44)36(45)39-12-8-14-42-17-15-41(3)16-18-42/h4-5,9-10,19-22,38H,6-8,11-18H2,1-3H3,(H,39,45)
• InChIKey: JQKSKIRZWQBQQP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 95.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The IUPAC name of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58744434) is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

What is the SMILES notation for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The canonical SMILES for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCCN3CCN(C)CC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.

What is the InChIKey of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The InChIKey is JQKSKIRZWQBQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O4/c1-40(2)13-7-6-11-38-32-27(37)19-25-33-35(32)47-31-20-24-23-9-4-5-10-29(23)46-30(24)21-28(31)43(33)22-26(34(25)44)36(45)39-12-8-14-42-17-15-41(3)16-18-42/h4-5,9-10,19-22,38H,6-8,11-18H2,1-3H3,(H,39,45).

What are the key properties of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 640.76 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58744434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).