5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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

C21H19FN4O4 — CID 14316873

IUPAC5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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)ccc2-4)CC1
InChIInChI=1S/C21H19FN4O4/c1-24-4-6-25(7-5-24)18-14(22)9-12-17-20(18)30-16-8-11(23)2-3-15(16)26(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7,23H2,1H3,(H,28,29)
InChIKeyHMVYKHZUOLZIEL-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.27
Rot. Bonds2

About 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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

5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 14316873) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 Name5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 CID14316873
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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)ccc2-4)CC1
InChIInChI=1S/C21H19FN4O4/c1-24-4-6-25(7-5-24)18-14(22)9-12-17-20(18)30-16-8-11(23)2-3-15(16)26(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7,23H2,1H3,(H,28,29)
InChIKeyHMVYKHZUOLZIEL-UHFFFAOYSA-N
XLogP2.27
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 14316873) is 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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)ccc2-4)CC1.
What is the InChIKey of 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 HMVYKHZUOLZIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-24-4-6-25(7-5-24)18-14(22)9-12-17-20(18)30-16-8-11(23)2-3-15(16)26(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7,23H2,1H3,(H,28,29).
What are the key properties of 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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?
5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 410.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-fluoro-10-(4-methylpiperazin-1-yl)-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 14316873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).