ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H16FN3O2 — CID 70792150

IUPACethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1C=C2C(F)=C3C2CC31
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)12-7-21-17-8(3-4-20-17)16(12)22-13-6-10-9-5-11(13)14(9)15(10)19/h3-4,6-7,9,11,13H,2,5H2,1H3,(H2,20,21,22)
InChIKeyICKHSAIEDPLERS-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.33
Rot. Bonds4

About ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 70792150) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID70792150
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Nameethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1C=C2C(F)=C3C2CC31
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)12-7-21-17-8(3-4-20-17)16(12)22-13-6-10-9-5-11(13)14(9)15(10)19/h3-4,6-7,9,11,13H,2,5H2,1H3,(H2,20,21,22)
InChIKeyICKHSAIEDPLERS-UHFFFAOYSA-N
XLogP3.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 70792150) is ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1C=C2C(F)=C3C2CC31.
What is the InChIKey of ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ICKHSAIEDPLERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-2-24-18(23)12-7-21-17-8(3-4-20-17)16(12)22-13-6-10-9-5-11(13)14(9)15(10)19/h3-4,6-7,9,11,13H,2,5H2,1H3,(H2,20,21,22).
What are the key properties of ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70792150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).