15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid

C21H18FN3O4 — CID 19961970

IUPAC15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
SMILESCN1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc4c3c2-c2ccccc2O4)CC1
InChIInChI=1S/C21H18FN3O4/c1-23-6-8-24(9-7-23)18-14(22)11-25-19-16(10-13(20(25)26)21(27)28)29-15-5-3-2-4-12(15)17(18)19/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKeyAHBNXXLRZMDQPF-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.66
Rot. Bonds2

About 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid

15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid (PubChem CID 19961970) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid.

Molecular Properties

Compound Name15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
PubChem CID19961970
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
SMILESCN1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc4c3c2-c2ccccc2O4)CC1
InChIInChI=1S/C21H18FN3O4/c1-23-6-8-24(9-7-23)18-14(22)11-25-19-16(10-13(20(25)26)21(27)28)29-15-5-3-2-4-12(15)17(18)19/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKeyAHBNXXLRZMDQPF-UHFFFAOYSA-N
XLogP2.66
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
The IUPAC name of 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid (CID 19961970) is 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid.
What is the SMILES notation for 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
The canonical SMILES for 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid is CN1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc4c3c2-c2ccccc2O4)CC1.
What is the InChIKey of 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
The InChIKey is AHBNXXLRZMDQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-23-6-8-24(9-7-23)18-14(22)11-25-19-16(10-13(20(25)26)21(27)28)29-15-5-3-2-4-12(15)17(18)19/h2-5,10-11H,6-9H2,1H3,(H,27,28).
What are the key properties of 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?
15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-16-(4-methylpiperazin-1-yl)-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid is sourced from PubChem (CID 19961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).