4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile

C18H20FN3O4 — CID 14626607

IUPAC4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile
SMILESCCOCCOc1cc(N2C(=O)C3CCCCN3C2=O)c(F)cc1C#N
InChIInChI=1S/C18H20FN3O4/c1-2-25-7-8-26-16-10-15(13(19)9-12(16)11-20)22-17(23)14-5-3-4-6-21(14)18(22)24/h9-10,14H,2-8H2,1H3
InChIKeyVDMARVWHCNPJMK-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.43
Rot. Bonds6

About 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile

4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile (PubChem CID 14626607) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile
PubChem CID14626607
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile
SMILESCCOCCOc1cc(N2C(=O)C3CCCCN3C2=O)c(F)cc1C#N
InChIInChI=1S/C18H20FN3O4/c1-2-25-7-8-26-16-10-15(13(19)9-12(16)11-20)22-17(23)14-5-3-4-6-21(14)18(22)24/h9-10,14H,2-8H2,1H3
InChIKeyVDMARVWHCNPJMK-UHFFFAOYSA-N
XLogP2.43
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile?
The IUPAC name of 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile (CID 14626607) is 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile?
The canonical SMILES for 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile is CCOCCOc1cc(N2C(=O)C3CCCCN3C2=O)c(F)cc1C#N.
What is the InChIKey of 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile?
The InChIKey is VDMARVWHCNPJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-2-25-7-8-26-16-10-15(13(19)9-12(16)11-20)22-17(23)14-5-3-4-6-21(14)18(22)24/h9-10,14H,2-8H2,1H3.
What are the key properties of 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile?
4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile has a molecular weight of 361.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-2-(2-ethoxyethoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 14626607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).