9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C24H19FN4O2 — CID 73335441

IUPAC9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOc1cc(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)ccn1
InChIInChI=1S/C24H19FN4O2/c1-31-23-11-15(7-9-26-23)20-12-21-19-4-2-3-17(16-5-6-22(25)28-13-16)18(19)8-10-29(21)24(30)14-27-20/h2-7,9,11-13H,8,10,14H2,1H3
InChIKeyGISRGWUSGUAUMX-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.52
Rot. Bonds3

About 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335441) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335441
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOc1cc(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)ccn1
InChIInChI=1S/C24H19FN4O2/c1-31-23-11-15(7-9-26-23)20-12-21-19-4-2-3-17(16-5-6-22(25)28-13-16)18(19)8-10-29(21)24(30)14-27-20/h2-7,9,11-13H,8,10,14H2,1H3
InChIKeyGISRGWUSGUAUMX-UHFFFAOYSA-N
XLogP3.52
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335441) is 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is COc1cc(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)ccn1.
What is the InChIKey of 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is GISRGWUSGUAUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-31-23-11-15(7-9-26-23)20-12-21-19-4-2-3-17(16-5-6-22(25)28-13-16)18(19)8-10-29(21)24(30)14-27-20/h2-7,9,11-13H,8,10,14H2,1H3.
What are the key properties of 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 414.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).