19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

C35H36FN7O6 — CID 58743919

About 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58743919) has the molecular formula C35H36FN7O6 and a molecular weight of 669.71 g/mol. Its IUPAC name is 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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: 58743919
• Molecular Formula: C35H36FN7O6
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.27
• IUPAC Name: 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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: CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCCC3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23
• InChI: InChI=1S/C35H36FN7O6/c1-40-11-4-5-20(40)8-9-37-31-24(36)16-22-32-34(31)49-30-17-26-29(48-28-15-21(43(46)47)6-7-25(28)39-26)18-27(30)42(32)19-23(33(22)44)35(45)38-10-14-41-12-2-3-13-41/h6-7,15-20,37,39H,2-5,8-14H2,1H3,(H,38,45)
• InChIKey: BKHVBNKJNSPTPN-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-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58743919) is 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCCC3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.

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

What are the key properties of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 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-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58743919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).