6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide

C21H22FN5O3 — CID 2088707

IUPAC6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC3=NCCCCC3)c3c(C)noc3n2)c(F)c1
InChIInChI=1S/C21H22FN5O3/c1-12-19-15(20(28)26-25-18-6-4-3-5-9-23-18)11-17(24-21(19)30-27-12)14-8-7-13(29-2)10-16(14)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,25)(H,26,28)
InChIKeyOJSKZRFULXCBMZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.55
Rot. Bonds3

About 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide

6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide (PubChem CID 2088707) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide.

Molecular Properties

Compound Name6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
PubChem CID2088707
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC3=NCCCCC3)c3c(C)noc3n2)c(F)c1
InChIInChI=1S/C21H22FN5O3/c1-12-19-15(20(28)26-25-18-6-4-3-5-9-23-18)11-17(24-21(19)30-27-12)14-8-7-13(29-2)10-16(14)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,25)(H,26,28)
InChIKeyOJSKZRFULXCBMZ-UHFFFAOYSA-N
XLogP3.55
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide 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 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide?
The IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide (CID 2088707) is 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide.
What is the SMILES notation for 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide?
The canonical SMILES for 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide is COc1ccc(-c2cc(C(=O)NNC3=NCCCCC3)c3c(C)noc3n2)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide?
The InChIKey is OJSKZRFULXCBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-12-19-15(20(28)26-25-18-6-4-3-5-9-23-18)11-17(24-21(19)30-27-12)14-8-7-13(29-2)10-16(14)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,25)(H,26,28).
What are the key properties of 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide?
6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide has a molecular weight of 411.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methoxyphenyl)-3-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide is sourced from PubChem (CID 2088707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).