19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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

C36H38FN7O7 — CID 58744591

About 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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-(3-morpholin-4-ylpropylamino)-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 58744591) has the molecular formula C36H38FN7O7 and a molecular weight of 699.74 g/mol. Its IUPAC name is 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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-(3-morpholin-4-ylpropylamino)-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: 58744591
• Molecular Formula: C36H38FN7O7
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.28
• IUPAC Name: 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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(NCCCN4CCOCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C36H38FN7O7/c1-41-10-2-4-21(41)7-9-39-36(46)24-20-43-28-19-30-27(40-26-6-5-22(44(47)48)16-29(26)50-30)18-31(28)51-35-32(25(37)17-23(33(35)43)34(24)45)38-8-3-11-42-12-14-49-15-13-42/h5-6,16-21,38,40H,2-4,7-15H2,1H3,(H,39,46)
• InChIKey: VEIVDMATKXFYNG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 163.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	5.38
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-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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-(3-morpholin-4-ylpropylamino)-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 58744591) is 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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-(3-morpholin-4-ylpropylamino)-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-(3-morpholin-4-ylpropylamino)-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(NCCCN4CCOCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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 VEIVDMATKXFYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O7/c1-41-10-2-4-21(41)7-9-39-36(46)24-20-43-28-19-30-27(40-26-6-5-22(44(47)48)16-29(26)50-30)18-31(28)51-35-32(25(37)17-23(33(35)43)34(24)45)38-8-3-11-42-12-14-49-15-13-42/h5-6,16-21,38,40H,2-4,7-15H2,1H3,(H,39,46).

What are the key properties of 19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-(3-morpholin-4-ylpropylamino)-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-(3-morpholin-4-ylpropylamino)-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 699.74 g/mol, XLogP of 5.38, 10 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-(3-morpholin-4-ylpropylamino)-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 58744591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).