15-fluoro-16-(2-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 19961955

IUPAC15-fluoro-16-(2-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
SMILESCC1CNCCN1c1c(F)cn2c(=O)c(C(=O)O)cc3c2c1-c1ccccc1O3
InChIInChI=1S/C21H18FN3O4/c1-11-9-23-6-7-24(11)18-14(22)10-25-19-16(8-13(20(25)26)21(27)28)29-15-5-3-2-4-12(15)17(18)19/h2-5,8,10-11,23H,6-7,9H2,1H3,(H,27,28)
InChIKeyGHWOKKSYYHZODV-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.71
Rot. Bonds2

About 15-fluoro-16-(2-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-(2-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 19961955) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 15-fluoro-16-(2-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-(2-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 CID19961955
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name15-fluoro-16-(2-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
SMILESCC1CNCCN1c1c(F)cn2c(=O)c(C(=O)O)cc3c2c1-c1ccccc1O3
InChIInChI=1S/C21H18FN3O4/c1-11-9-23-6-7-24(11)18-14(22)10-25-19-16(8-13(20(25)26)21(27)28)29-15-5-3-2-4-12(15)17(18)19/h2-5,8,10-11,23H,6-7,9H2,1H3,(H,27,28)
InChIKeyGHWOKKSYYHZODV-UHFFFAOYSA-N
XLogP2.71
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-16-(2-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-(2-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-(2-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 19961955) is 15-fluoro-16-(2-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-(2-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-(2-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 CC1CNCCN1c1c(F)cn2c(=O)c(C(=O)O)cc3c2c1-c1ccccc1O3.
What is the InChIKey of 15-fluoro-16-(2-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 GHWOKKSYYHZODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-11-9-23-6-7-24(11)18-14(22)10-25-19-16(8-13(20(25)26)21(27)28)29-15-5-3-2-4-12(15)17(18)19/h2-5,8,10-11,23H,6-7,9H2,1H3,(H,27,28).
What are the key properties of 15-fluoro-16-(2-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-(2-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 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-16-(2-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 19961955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).