18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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

C41H43FN8O5 — CID 58744022

About 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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

18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 58744022) has the molecular formula C41H43FN8O5 and a molecular weight of 746.84 g/mol. Its IUPAC name is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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: 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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: 58744022
• Molecular Formula: C41H43FN8O5
• Molecular Weight: 746.84 g/mol
• Exact Mass: 746.33
• IUPAC Name: 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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: CN1CCCC1CCNCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
• InChI: InChI=1S/C41H43FN8O5/c1-47-14-4-6-26(47)9-12-43-21-36(51)46-25-10-16-49(22-25)38-31(42)18-29-37-40(38)55-35-19-28-27-7-2-3-8-33(27)54-34(28)20-32(35)50(37)23-30(39(29)52)41(53)45-11-5-15-48-17-13-44-24-48/h2-3,7-8,13,17-20,23-26,43H,4-6,9-12,14-16,21-22H2,1H3,(H,45,53)(H,46,51)/t25-,26?/m1/s1
• InChIKey: RZVSAVKJAIQYPO-DCWQJPKNSA-N
• XLogP: 4.92
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.84
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 58744022) is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 CN1CCCC1CCNCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.

What is the InChIKey of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 RZVSAVKJAIQYPO-DCWQJPKNSA-N. The full InChI is InChI=1S/C41H43FN8O5/c1-47-14-4-6-26(47)9-12-43-21-36(51)46-25-10-16-49(22-25)38-31(42)18-29-37-40(38)55-35-19-28-27-7-2-3-8-33(27)54-34(28)20-32(35)50(37)23-30(39(29)52)41(53)45-11-5-15-48-17-13-44-24-48/h2-3,7-8,13,17-20,23-26,43H,4-6,9-12,14-16,21-22H2,1H3,(H,45,53)(H,46,51)/t25-,26?/m1/s1.

What are the key properties of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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?

18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 746.84 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 58744022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).