19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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

C34H34FN7O6 — CID 58744859

About 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744859) has the molecular formula C34H34FN7O6 and a molecular weight of 655.69 g/mol. Its IUPAC name is 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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: 58744859
• Molecular Formula: C34H34FN7O6
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.26
• IUPAC Name: 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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: O=C(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C34H34FN7O6/c35-23-16-21-31-33(30(23)36-7-13-39-9-1-2-10-39)48-29-17-25-28(47-27-15-20(42(45)46)5-6-24(27)38-25)18-26(29)41(31)19-22(32(21)43)34(44)37-8-14-40-11-3-4-12-40/h5-6,15-19,36,38H,1-4,7-14H2,(H,37,44)
• InChIKey: SBJYZSYZNLTBPI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 154.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	5.37
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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744859) is 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 O=C(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 SBJYZSYZNLTBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O6/c35-23-16-21-31-33(30(23)36-7-13-39-9-1-2-10-39)48-29-17-25-28(47-27-15-20(42(45)46)5-6-24(27)38-25)18-26(29)41(31)19-22(32(21)43)34(44)37-8-14-40-11-3-4-12-40/h5-6,15-19,36,38H,1-4,7-14H2,(H,37,44).

What are the key properties of 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 655.69 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58744859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).