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-carboxylic acid

C29H24FN5O8 — CID 11433277

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 11433277) has the molecular formula C29H24FN5O8 and a molecular weight of 589.54 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 11433277
• Molecular Formula: C29H24FN5O8
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.16
• IUPAC Name: 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-carboxylic acid
• SMILES: O=C(O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C29H24FN5O8/c30-18-11-16-26-28(25(18)31-4-1-5-33-6-8-41-9-7-33)43-24-12-20-23(13-21(24)34(26)14-17(27(16)36)29(37)38)42-22-10-15(35(39)40)2-3-19(22)32-20/h2-3,10-14,31-32H,1,4-9H2,(H,37,38)
• InChIKey: HKSOUZPBYCUKKR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 168.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 11433277) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is O=C(O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 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-carboxylic acid?

The InChIKey is HKSOUZPBYCUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O8/c30-18-11-16-26-28(25(18)31-4-1-5-33-6-8-41-9-7-33)43-24-12-20-23(13-21(24)34(26)14-17(27(16)36)29(37)38)42-22-10-15(35(39)40)2-3-19(22)32-20/h2-3,10-14,31-32H,1,4-9H2,(H,37,38).

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 589.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 11433277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).