ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate

C18H21FN4O3 — CID 166937059

IUPACethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC3CC3)nc2F)nn2c1OCCCC2
InChIInChI=1S/C18H21FN4O3/c1-2-25-18(24)14-15(22-23-9-3-4-10-26-17(14)23)12-7-8-13(21-16(12)19)20-11-5-6-11/h7-8,11H,2-6,9-10H2,1H3,(H,20,21)
InChIKeyOORXYFRTJYKAKA-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate

ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate (PubChem CID 166937059) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate
PubChem CID166937059
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Nameethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC3CC3)nc2F)nn2c1OCCCC2
InChIInChI=1S/C18H21FN4O3/c1-2-25-18(24)14-15(22-23-9-3-4-10-26-17(14)23)12-7-8-13(21-16(12)19)20-11-5-6-11/h7-8,11H,2-6,9-10H2,1H3,(H,20,21)
InChIKeyOORXYFRTJYKAKA-UHFFFAOYSA-N
XLogP3.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939978
2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid
CID 167529063
ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034261
ethyl 2-(2-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939061
ethyl (5R)-2-(1,3-dimethylpyrazol-4-yl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034100
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
N-cyclopropyl-6-fluoro-5-[4-methylsulfanyl-1-(oxetan-3-yl)pyrazol-3-yl]pyridin-2-amine
CID 167271296
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 176831869
ethyl (5R)-5-methyl-2-thiophen-3-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034083
ethyl 2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 168899835
ethyl 1-[6-(cyclopropylamino)pyridine-2-carbonyl]piperidine-3-carboxylate
CID 84571140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate?
The IUPAC name of ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate (CID 166937059) is ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate?
The canonical SMILES for ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate is CCOC(=O)c1c(-c2ccc(NC3CC3)nc2F)nn2c1OCCCC2.
What is the InChIKey of ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate?
The InChIKey is OORXYFRTJYKAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-2-25-18(24)14-15(22-23-9-3-4-10-26-17(14)23)12-7-8-13(21-16(12)19)20-11-5-6-11/h7-8,11H,2-6,9-10H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate?
ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate is sourced from PubChem (CID 166937059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).