19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide

C39H41FN6O6 — CID 58744135

About 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide

19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide (PubChem CID 58744135) has the molecular formula C39H41FN6O6 and a molecular weight of 708.79 g/mol. Its IUPAC name is 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide.

Molecular Properties

• Compound Name: 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
• PubChem CID: 58744135
• Molecular Formula: C39H41FN6O6
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.31
• IUPAC Name: 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide
• SMILES: CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1
• InChI: InChI=1S/C39H41FN6O6/c1-43-12-14-44(15-13-43)10-4-8-41-33-30(40)20-28-34-38(33)52-32-22-27-26(35(47)24-6-2-3-7-25(24)36(27)48)21-31(32)46(34)23-29(37(28)49)39(50)42-9-5-11-45-16-18-51-19-17-45/h2-3,6-7,20-23,41H,4-5,8-19H2,1H3,(H,42,50)
• InChIKey: NYODNRJBRXEZFR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 128.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

The IUPAC name of 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide (CID 58744135) is 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide.

What is the SMILES notation for 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

The canonical SMILES for 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide is CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1.

What is the InChIKey of 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

The InChIKey is NYODNRJBRXEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O6/c1-43-12-14-44(15-13-43)10-4-8-41-33-30(40)20-28-34-38(33)52-32-22-27-26(35(47)24-6-2-3-7-25(24)36(27)48)21-31(32)46(34)23-29(37(28)49)39(50)42-9-5-11-45-16-18-51-19-17-45/h2-3,6-7,20-23,41H,4-5,8-19H2,1H3,(H,42,50).

What are the key properties of 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide?

19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide has a molecular weight of 708.79 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-18-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxamide is sourced from PubChem (CID 58744135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).