5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid

C16H14FNO2 — CID 112731841

IUPAC5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid
SMILESCc1cc(F)c2nc3c(c(C(=O)O)c2c1)C1CCC3C1
InChIInChI=1S/C16H14FNO2/c1-7-4-10-13(16(19)20)12-8-2-3-9(6-8)14(12)18-15(10)11(17)5-7/h4-5,8-9H,2-3,6H2,1H3,(H,19,20)
InChIKeyZQNZJJUIPKCUKJ-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.75
Rot. Bonds1

About 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid

5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid (PubChem CID 112731841) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid
PubChem CID112731841
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid
SMILESCc1cc(F)c2nc3c(c(C(=O)O)c2c1)C1CCC3C1
InChIInChI=1S/C16H14FNO2/c1-7-4-10-13(16(19)20)12-8-2-3-9(6-8)14(12)18-15(10)11(17)5-7/h4-5,8-9H,2-3,6H2,1H3,(H,19,20)
InChIKeyZQNZJJUIPKCUKJ-UHFFFAOYSA-N
XLogP3.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid?
The IUPAC name of 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid (CID 112731841) is 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid.
What is the SMILES notation for 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid?
The canonical SMILES for 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid is Cc1cc(F)c2nc3c(c(C(=O)O)c2c1)C1CCC3C1.
What is the InChIKey of 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid?
The InChIKey is ZQNZJJUIPKCUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-7-4-10-13(16(19)20)12-8-2-3-9(6-8)14(12)18-15(10)11(17)5-7/h4-5,8-9H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid?
5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methyl-3-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-10-carboxylic acid is sourced from PubChem (CID 112731841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).