N-[4-(dimethylamino)butyl]-19-fluoro-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

C35H38FN7O7 — CID 58744479

About N-[4-(dimethylamino)butyl]-19-fluoro-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

N-[4-(dimethylamino)butyl]-19-fluoro-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 58744479) has the molecular formula C35H38FN7O7 and a molecular weight of 687.73 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-19-fluoro-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: N-[4-(dimethylamino)butyl]-19-fluoro-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: 58744479
• Molecular Formula: C35H38FN7O7
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.28
• IUPAC Name: N-[4-(dimethylamino)butyl]-19-fluoro-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: CN(C)CCCCNC(=O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C35H38FN7O7/c1-40(2)10-4-3-8-38-35(45)23-20-42-27-19-29-26(39-25-7-6-21(43(46)47)16-28(25)49-29)18-30(27)50-34-31(24(36)17-22(32(34)42)33(23)44)37-9-5-11-41-12-14-48-15-13-41/h6-7,16-20,37,39H,3-5,8-15H2,1-2H3,(H,38,45)
• InChIKey: QAGNWXXVMJPUSE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 163.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	5.24
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 N-[4-(dimethylamino)butyl]-19-fluoro-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 N-[4-(dimethylamino)butyl]-19-fluoro-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 58744479) is N-[4-(dimethylamino)butyl]-19-fluoro-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 N-[4-(dimethylamino)butyl]-19-fluoro-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 N-[4-(dimethylamino)butyl]-19-fluoro-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 CN(C)CCCCNC(=O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.

What is the InChIKey of N-[4-(dimethylamino)butyl]-19-fluoro-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 QAGNWXXVMJPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O7/c1-40(2)10-4-3-8-38-35(45)23-20-42-27-19-29-26(39-25-7-6-21(43(46)47)16-28(25)49-29)18-30(27)50-34-31(24(36)17-22(32(34)42)33(23)44)37-9-5-11-41-12-14-48-15-13-41/h6-7,16-20,37,39H,3-5,8-15H2,1-2H3,(H,38,45).

What are the key properties of N-[4-(dimethylamino)butyl]-19-fluoro-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?

N-[4-(dimethylamino)butyl]-19-fluoro-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 687.73 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)butyl]-19-fluoro-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 58744479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).