2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

C22H23FN4O2 — CID 56762903

About 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (PubChem CID 56762903) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
• PubChem CID: 56762903
• Molecular Formula: C22H23FN4O2
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.18
• IUPAC Name: 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
• SMILES: O=C(Cn1nc2c(cc1=O)CCCCC2)N1CCc2[nH]c3ccc(F)cc3c2C1
• InChI: InChI=1S/C22H23FN4O2/c23-15-6-7-19-16(11-15)17-12-26(9-8-20(17)24-19)22(29)13-27-21(28)10-14-4-2-1-3-5-18(14)25-27/h6-7,10-11,24H,1-5,8-9,12-13H2
• InChIKey: RSTGCAKHPGZRLW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?

The IUPAC name of 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (CID 56762903) is 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

What is the SMILES notation for 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?

The canonical SMILES for 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is O=C(Cn1nc2c(cc1=O)CCCCC2)N1CCc2[nH]c3ccc(F)cc3c2C1.

What is the InChIKey of 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?

The InChIKey is RSTGCAKHPGZRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-15-6-7-19-16(11-15)17-12-26(9-8-20(17)24-19)22(29)13-27-21(28)10-14-4-2-1-3-5-18(14)25-27/h6-7,10-11,24H,1-5,8-9,12-13H2.

What are the key properties of 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?

2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one has a molecular weight of 394.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 56762903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).