17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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

C36H38FN5O4 — CID 58745121

About 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-(1-methylpyrrolidin-2-yl)ethyl]-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 58745121) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-(1-methylpyrrolidin-2-yl)ethyl]-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: 58745121
• Molecular Formula: C36H38FN5O4
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.29
• IUPAC Name: 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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)NCCC3CCCN3C)cn3c4cc5c(cc4oc1c23)c(=O)c1ccccc15
• InChI: InChI=1S/C36H38FN5O4/c1-40(2)15-7-6-13-38-31-28(37)17-26-32-35(31)46-30-19-25-24(22-10-4-5-11-23(22)33(25)43)18-29(30)42(32)20-27(34(26)44)36(45)39-14-12-21-9-8-16-41(21)3/h4-5,10-11,17-21,38H,6-9,12-16H2,1-3H3,(H,39,45)
• InChIKey: UUBPJDGMFAOQCK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 99.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1-methylpyrrolidin-2-yl)ethyl]-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-(1-methylpyrrolidin-2-yl)ethyl]-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 58745121) is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-(1-methylpyrrolidin-2-yl)ethyl]-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-(1-methylpyrrolidin-2-yl)ethyl]-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)NCCC3CCCN3C)cn3c4cc5c(cc4oc1c23)c(=O)c1ccccc15.

What is the InChIKey of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 UUBPJDGMFAOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-40(2)15-7-6-13-38-31-28(37)17-26-32-35(31)46-30-19-25-24(22-10-4-5-11-23(22)33(25)43)18-29(30)42(32)20-27(34(26)44)36(45)39-14-12-21-9-8-16-41(21)3/h4-5,10-11,17-21,38H,6-9,12-16H2,1-3H3,(H,39,45).

What are the key properties of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-(1-methylpyrrolidin-2-yl)ethyl]-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 623.73 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58745121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).