18-[4-(dimethylamino)butylamino]-19-fluoro-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

C28H24FN5O7 — CID 11341992

About 18-[4-(dimethylamino)butylamino]-19-fluoro-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

18-[4-(dimethylamino)butylamino]-19-fluoro-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 11341992) has the molecular formula C28H24FN5O7 and a molecular weight of 561.53 g/mol. Its IUPAC name is 18-[4-(dimethylamino)butylamino]-19-fluoro-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: 18-[4-(dimethylamino)butylamino]-19-fluoro-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: 11341992
• Molecular Formula: C28H24FN5O7
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.17
• IUPAC Name: 18-[4-(dimethylamino)butylamino]-19-fluoro-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: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23
• InChI: InChI=1S/C28H24FN5O7/c1-32(2)8-4-3-7-30-24-17(29)10-15-25-27(24)41-23-11-19-22(12-20(23)33(25)13-16(26(15)35)28(36)37)40-21-9-14(34(38)39)5-6-18(21)31-19/h5-6,9-13,30-31H,3-4,7-8H2,1-2H3,(H,36,37)
• InChIKey: ZZICZYUKFXBFEO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 159.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 18-[4-(dimethylamino)butylamino]-19-fluoro-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 18-[4-(dimethylamino)butylamino]-19-fluoro-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 11341992) is 18-[4-(dimethylamino)butylamino]-19-fluoro-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 18-[4-(dimethylamino)butylamino]-19-fluoro-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 18-[4-(dimethylamino)butylamino]-19-fluoro-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 CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.

What is the InChIKey of 18-[4-(dimethylamino)butylamino]-19-fluoro-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 ZZICZYUKFXBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O7/c1-32(2)8-4-3-7-30-24-17(29)10-15-25-27(24)41-23-11-19-22(12-20(23)33(25)13-16(26(15)35)28(36)37)40-21-9-14(34(38)39)5-6-18(21)31-19/h5-6,9-13,30-31H,3-4,7-8H2,1-2H3,(H,36,37).

What are the key properties of 18-[4-(dimethylamino)butylamino]-19-fluoro-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?

18-[4-(dimethylamino)butylamino]-19-fluoro-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 561.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(dimethylamino)butylamino]-19-fluoro-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 11341992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).