3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid

C18H17FN2O3 — CID 162357537

IUPAC3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
SMILESO=C(O)c1c(Oc2cccc(C3CC3)c2F)nnc2c1CCCC2
InChIInChI=1S/C18H17FN2O3/c19-16-11(10-8-9-10)5-3-7-14(16)24-17-15(18(22)23)12-4-1-2-6-13(12)20-21-17/h3,5,7,10H,1-2,4,6,8-9H2,(H,22,23)
InChIKeyLXRQITOGLRGVPF-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.86
Rot. Bonds4

About 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid

3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid (PubChem CID 162357537) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
PubChem CID162357537
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
SMILESO=C(O)c1c(Oc2cccc(C3CC3)c2F)nnc2c1CCCC2
InChIInChI=1S/C18H17FN2O3/c19-16-11(10-8-9-10)5-3-7-14(16)24-17-15(18(22)23)12-4-1-2-6-13(12)20-21-17/h3,5,7,10H,1-2,4,6,8-9H2,(H,22,23)
InChIKeyLXRQITOGLRGVPF-UHFFFAOYSA-N
XLogP3.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The IUPAC name of 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid (CID 162357537) is 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid.
What is the SMILES notation for 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The canonical SMILES for 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid is O=C(O)c1c(Oc2cccc(C3CC3)c2F)nnc2c1CCCC2.
What is the InChIKey of 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The InChIKey is LXRQITOGLRGVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c19-16-11(10-8-9-10)5-3-7-14(16)24-17-15(18(22)23)12-4-1-2-6-13(12)20-21-17/h3,5,7,10H,1-2,4,6,8-9H2,(H,22,23).
What are the key properties of 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid has a molecular weight of 328.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid is sourced from PubChem (CID 162357537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).