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

C24H17FN6O2 — CID 73335922

IUPAC9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(-c3ncco3)c2)C=C2c3cccc(-c4cccnc4F)c3CCN12
InChIInChI=1S/C24H17FN6O2/c25-23-18(5-2-7-26-23)15-3-1-4-17-16(15)6-9-31-20(17)11-21(28-12-22(31)32)30-13-19(29-14-30)24-27-8-10-33-24/h1-5,7-8,10-11,13-14H,6,9,12H2
InChIKeyHPVBPQOQGYEGKT-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.43
Rot. Bonds2

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

9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335922) has the molecular formula C24H17FN6O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335922
Molecular FormulaC24H17FN6O2
Molecular Weight440.44 g/mol
Exact Mass440.14
IUPAC Name9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(-c3ncco3)c2)C=C2c3cccc(-c4cccnc4F)c3CCN12
InChIInChI=1S/C24H17FN6O2/c25-23-18(5-2-7-26-23)15-3-1-4-17-16(15)6-9-31-20(17)11-21(28-12-22(31)32)30-13-19(29-14-30)24-27-8-10-33-24/h1-5,7-8,10-11,13-14H,6,9,12H2
InChIKeyHPVBPQOQGYEGKT-UHFFFAOYSA-N
XLogP3.43
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335922) is 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is O=C1CN=C(n2cnc(-c3ncco3)c2)C=C2c3cccc(-c4cccnc4F)c3CCN12.
What is the InChIKey of 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is HPVBPQOQGYEGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O2/c25-23-18(5-2-7-26-23)15-3-1-4-17-16(15)6-9-31-20(17)11-21(28-12-22(31)32)30-13-19(29-14-30)24-27-8-10-33-24/h1-5,7-8,10-11,13-14H,6,9,12H2.
What are the key properties of 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 440.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoro-3-pyridinyl)-2-[4-(1,3-oxazol-2-yl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).