19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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

C28H22FN5O7 — CID 11318952

About 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 11318952) has the molecular formula C28H22FN5O7 and a molecular weight of 559.51 g/mol. Its IUPAC name is 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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: 11318952
• Molecular Formula: C28H22FN5O7
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.15
• IUPAC Name: 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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(NCCN4CCCC4)c(F)cc(c1=O)c32
• InChI: InChI=1S/C28H22FN5O7/c29-17-10-15-25-27(24(17)30-5-8-32-6-1-2-7-32)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)3-4-18(21)31-19/h3-4,9-13,30-31H,1-2,5-8H2,(H,36,37)
• InChIKey: DSTPYABHBQDYCA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 159.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 11318952) is 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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(NCCN4CCCC4)c(F)cc(c1=O)c32.

What is the InChIKey of 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 DSTPYABHBQDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O7/c29-17-10-15-25-27(24(17)30-5-8-32-6-1-2-7-32)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)3-4-18(21)31-19/h3-4,9-13,30-31H,1-2,5-8H2,(H,36,37).

What are the key properties of 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 559.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-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 11318952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).