17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide

C35H36FN5O5 — CID 58744607

About 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide

17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58744607) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

• Compound Name: 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide
• PubChem CID: 58744607
• Molecular Formula: C35H36FN5O5
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide
• SMILES: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c4cc5c(cc4oc1c23)c(=O)c1ccccc15
• InChI: InChI=1S/C35H36FN5O5/c1-39(2)11-6-5-9-37-30-27(36)17-25-31-34(30)46-29-19-24-23(21-7-3-4-8-22(21)32(24)42)18-28(29)41(31)20-26(33(25)43)35(44)38-10-12-40-13-15-45-16-14-40/h3-4,7-8,17-20,37H,5-6,9-16H2,1-2H3,(H,38,44)
• InChIKey: RBZLIQDCDDCKKS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 108.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?

The IUPAC name of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide (CID 58744607) is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide.

What is the SMILES notation for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?

The canonical SMILES for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide is CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c4cc5c(cc4oc1c23)c(=O)c1ccccc15.

What is the InChIKey of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?

The InChIKey is RBZLIQDCDDCKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-39(2)11-6-5-9-37-30-27(36)17-25-31-34(30)46-29-19-24-23(21-7-3-4-8-22(21)32(24)42)18-28(29)41(31)20-26(33(25)43)35(44)38-10-12-40-13-15-45-16-14-40/h3-4,7-8,17-20,37H,5-6,9-16H2,1-2H3,(H,38,44).

What are the key properties of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide?

17-[4-(dimethylamino)butylamino]-18-fluoro-N-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 625.70 g/mol, XLogP of 4.26, 10 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-(2-morpholin-4-ylethyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58744607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).