15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C34H36FN5O4 — CID 58744392

About 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 58744392) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 58744392
• Molecular Formula: C34H36FN5O4
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.28
• IUPAC Name: 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: CN1CCCC1CCNC(=O)c1cn2c3c(c(NCCCN4CCCC4=O)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C34H36FN5O4/c1-38-14-4-9-23(38)11-13-37-34(43)25-20-40-27-17-21-7-2-3-8-22(21)18-28(27)44-33-30(26(35)19-24(31(33)40)32(25)42)36-12-6-16-39-15-5-10-29(39)41/h2-3,7-8,17-20,23,36H,4-6,9-16H2,1H3,(H,37,43)
• InChIKey: XAFSIAMLLRIZCX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 58744392) is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The canonical SMILES for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CN1CCCC1CCNC(=O)c1cn2c3c(c(NCCCN4CCCC4=O)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is XAFSIAMLLRIZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-38-14-4-9-23(38)11-13-37-34(43)25-20-40-27-17-21-7-2-3-8-22(21)18-28(27)44-33-30(26(35)19-24(31(33)40)32(25)42)36-12-6-16-39-15-5-10-29(39)41/h2-3,7-8,17-20,23,36H,4-6,9-16H2,1H3,(H,37,43).

What are the key properties of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 58744392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).