11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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

C21H17FN4O6 — CID 14316872

IUPAC11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)CC1
InChIInChI=1S/C21H17FN4O6/c1-23-4-6-24(7-5-23)18-14(22)9-12-17-20(18)32-16-8-11(26(30)31)2-3-15(16)25(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7H2,1H3,(H,28,29)
InChIKeyHAXPEXLVBPFGTD-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.59
Rot. Bonds3

About 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 14316872) has the molecular formula C21H17FN4O6 and a molecular weight of 440.39 g/mol. Its IUPAC name is 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 CID14316872
Molecular FormulaC21H17FN4O6
Molecular Weight440.39 g/mol
Exact Mass440.11
IUPAC Name11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)CC1
InChIInChI=1S/C21H17FN4O6/c1-23-4-6-24(7-5-23)18-14(22)9-12-17-20(18)32-16-8-11(26(30)31)2-3-15(16)25(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7H2,1H3,(H,28,29)
InChIKeyHAXPEXLVBPFGTD-UHFFFAOYSA-N
XLogP2.59
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 14316872) is 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)CC1.
What is the InChIKey of 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 HAXPEXLVBPFGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O6/c1-23-4-6-24(7-5-23)18-14(22)9-12-17-20(18)32-16-8-11(26(30)31)2-3-15(16)25(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7H2,1H3,(H,28,29).
What are the key properties of 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 440.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-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 14316872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).