19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide

C36H38FN7O8 — CID 58744460

About 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide

19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide (PubChem CID 58744460) has the molecular formula C36H38FN7O8 and a molecular weight of 715.74 g/mol. Its IUPAC name is 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide.

Molecular Properties

• Compound Name: 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide
• PubChem CID: 58744460
• Molecular Formula: C36H38FN7O8
• Molecular Weight: 715.74 g/mol
• Exact Mass: 715.28
• IUPAC Name: 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C36H38FN7O8/c37-25-18-23-33-35(32(25)38-5-1-7-41-9-13-49-14-10-41)52-31-19-27-30(51-29-17-22(44(47)48)3-4-26(29)40-27)20-28(31)43(33)21-24(34(23)45)36(46)39-6-2-8-42-11-15-50-16-12-42/h3-4,17-21,38,40H,1-2,5-16H2,(H,39,46)
• InChIKey: XHNHXACWMAIOLM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 172.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide?

The IUPAC name of 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide (CID 58744460) is 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide.

What is the SMILES notation for 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide?

The canonical SMILES for 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide is O=C(NCCCN1CCOCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide?

The InChIKey is XHNHXACWMAIOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O8/c37-25-18-23-33-35(32(25)38-5-1-7-41-9-13-49-14-10-41)52-31-19-27-30(51-29-17-22(44(47)48)3-4-26(29)40-27)20-28(31)43(33)21-24(34(23)45)36(46)39-6-2-8-42-11-15-50-16-12-42/h3-4,17-21,38,40H,1-2,5-16H2,(H,39,46).

What are the key properties of 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide?

19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide has a molecular weight of 715.74 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide is sourced from PubChem (CID 58744460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).