19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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

C35H36FN7O6 — CID 58744793

About 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 58744793) has the molecular formula C35H36FN7O6 and a molecular weight of 669.71 g/mol. Its IUPAC name is 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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: 58744793
• Molecular Formula: C35H36FN7O6
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.27
• IUPAC Name: 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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(NCCN4CCCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C35H36FN7O6/c1-40-11-4-5-20(40)8-9-38-35(45)23-19-42-27-18-29-26(39-25-7-6-21(43(46)47)15-28(25)48-29)17-30(27)49-34-31(37-10-14-41-12-2-3-13-41)24(36)16-22(32(34)42)33(23)44/h6-7,15-20,37,39H,2-5,8-14H2,1H3,(H,38,45)
• InChIKey: AMBCHEBYISZWSE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 154.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 58744793) is 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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(NCCN4CCCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 AMBCHEBYISZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O6/c1-40-11-4-5-20(40)8-9-38-35(45)23-19-42-27-18-29-26(39-25-7-6-21(43(46)47)15-28(25)48-29)17-30(27)49-34-31(37-10-14-41-12-2-3-13-41)24(36)16-22(32(34)42)33(23)44/h6-7,15-20,37,39H,2-5,8-14H2,1H3,(H,38,45).

What are the key properties of 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 669.71 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 58744793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).