16-chloro-15-fluoro-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

C16H7ClFNO4 — CID 19961963

IUPAC16-chloro-15-fluoro-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
SMILESO=C(O)c1cc2c3c(c(Cl)c(F)cn3c1=O)-c1ccccc1O2
InChIInChI=1S/C16H7ClFNO4/c17-13-9(18)6-19-14-11(5-8(15(19)20)16(21)22)23-10-4-2-1-3-7(10)12(13)14/h1-6H,(H,21,22)
InChIKeyFNQHHINCZAQNQO-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.56
Rot. Bonds1

About 16-chloro-15-fluoro-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

16-chloro-15-fluoro-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 19961963) has the molecular formula C16H7ClFNO4 and a molecular weight of 331.69 g/mol. Its IUPAC name is 16-chloro-15-fluoro-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 Name16-chloro-15-fluoro-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 CID19961963
Molecular FormulaC16H7ClFNO4
Molecular Weight331.69 g/mol
Exact Mass331.00
IUPAC Name16-chloro-15-fluoro-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
SMILESO=C(O)c1cc2c3c(c(Cl)c(F)cn3c1=O)-c1ccccc1O2
InChIInChI=1S/C16H7ClFNO4/c17-13-9(18)6-19-14-11(5-8(15(19)20)16(21)22)23-10-4-2-1-3-7(10)12(13)14/h1-6H,(H,21,22)
InChIKeyFNQHHINCZAQNQO-UHFFFAOYSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-chloro-15-fluoro-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 16-chloro-15-fluoro-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 16-chloro-15-fluoro-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 19961963) is 16-chloro-15-fluoro-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 16-chloro-15-fluoro-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 16-chloro-15-fluoro-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 O=C(O)c1cc2c3c(c(Cl)c(F)cn3c1=O)-c1ccccc1O2.
What is the InChIKey of 16-chloro-15-fluoro-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 FNQHHINCZAQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClFNO4/c17-13-9(18)6-19-14-11(5-8(15(19)20)16(21)22)23-10-4-2-1-3-7(10)12(13)14/h1-6H,(H,21,22).
What are the key properties of 16-chloro-15-fluoro-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?
16-chloro-15-fluoro-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 331.69 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-15-fluoro-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 19961963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).