11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

C20H15FN4O6 — CID 134346945

IUPAC11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C20H15FN4O6/c21-13-8-11-16-19(17(13)23-5-3-22-4-6-23)31-15-7-10(25(29)30)1-2-14(15)24(16)9-12(18(11)26)20(27)28/h1-2,7-9,22H,3-6H2,(H,27,28)
InChIKeyHXLWFRAVXNLMFV-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.25
Rot. Bonds3

About 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (PubChem CID 134346945) has the molecular formula C20H15FN4O6 and a molecular weight of 426.36 g/mol. Its IUPAC name is 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
PubChem CID134346945
Molecular FormulaC20H15FN4O6
Molecular Weight426.36 g/mol
Exact Mass426.10
IUPAC Name11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C20H15FN4O6/c21-13-8-11-16-19(17(13)23-5-3-22-4-6-23)31-15-7-10(25(29)30)1-2-14(15)24(16)9-12(18(11)26)20(27)28/h1-2,7-9,22H,3-6H2,(H,27,28)
InChIKeyHXLWFRAVXNLMFV-UHFFFAOYSA-N
XLogP2.25
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
The IUPAC name of 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (CID 134346945) is 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.
What is the SMILES notation for 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
The canonical SMILES for 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is O=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
The InChIKey is HXLWFRAVXNLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O6/c21-13-8-11-16-19(17(13)23-5-3-22-4-6-23)31-15-7-10(25(29)30)1-2-14(15)24(16)9-12(18(11)26)20(27)28/h1-2,7-9,22H,3-6H2,(H,27,28).
What are the key properties of 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid has a molecular weight of 426.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-5-nitro-14-oxo-10-piperazin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is sourced from PubChem (CID 134346945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).