19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744018

About 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744018) has the molecular formula C35H36FN7O7 and a molecular weight of 685.71 g/mol. Its IUPAC name is 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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: 58744018
• Molecular Formula: C35H36FN7O7
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.27
• IUPAC Name: 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C35H36FN7O7/c36-24-17-22-32-34(31(24)37-6-3-10-41-12-14-48-15-13-41)50-30-18-26-29(49-28-16-21(43(46)47)4-5-25(28)39-26)19-27(30)42(32)20-23(33(22)44)35(45)38-7-11-40-8-1-2-9-40/h4-5,16-20,37,39H,1-3,6-15H2,(H,38,45)
• InChIKey: LAAWJYSHOWAQSK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 163.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744018) is 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 LAAWJYSHOWAQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O7/c36-24-17-22-32-34(31(24)37-6-3-10-41-12-14-48-15-13-41)50-30-18-26-29(49-28-16-21(43(46)47)4-5-25(28)39-26)19-27(30)42(32)20-23(33(22)44)35(45)38-7-11-40-8-1-2-9-40/h4-5,16-20,37,39H,1-3,6-15H2,(H,38,45).

What are the key properties of 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).