19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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

C35H36FN7O7 — CID 58744848

About 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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 58744848) has the molecular formula C35H36FN7O7 and a molecular weight of 685.71 g/mol. Its IUPAC name is 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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: 58744848
• Molecular Formula: C35H36FN7O7
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.27
• IUPAC Name: 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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: CN1CCCC1CCNC(=O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCOCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C35H36FN7O7/c1-40-9-2-3-20(40)6-7-38-35(45)23-19-42-27-18-29-26(39-25-5-4-21(43(46)47)15-28(25)49-29)17-30(27)50-34-31(24(36)16-22(32(34)42)33(23)44)37-8-10-41-11-13-48-14-12-41/h4-5,15-20,37,39H,2-3,6-14H2,1H3,(H,38,45)
• InChIKey: KEJRJPBAOXDSLK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 163.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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 58744848) is 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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 CN1CCCC1CCNC(=O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCOCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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 KEJRJPBAOXDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O7/c1-40-9-2-3-20(40)6-7-38-35(45)23-19-42-27-18-29-26(39-25-5-4-21(43(46)47)15-28(25)49-29)17-30(27)50-34-31(24(36)16-22(32(34)42)33(23)44)37-8-10-41-11-13-48-14-12-41/h4-5,15-20,37,39H,2-3,6-14H2,1H3,(H,38,45).

What are the key properties of 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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 685.71 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(2-morpholin-4-ylethylamino)-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 58744848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).