ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C17H21FN4O3 — CID 166939978

IUPACethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC(C)C)nc2F)nn2c1OCCC2
InChIInChI=1S/C17H21FN4O3/c1-4-24-17(23)13-14(21-22-8-5-9-25-16(13)22)11-6-7-12(19-10(2)3)20-15(11)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyKOYHPXRYUCDODE-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 166939978) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID166939978
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nameethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC(C)C)nc2F)nn2c1OCCC2
InChIInChI=1S/C17H21FN4O3/c1-4-24-17(23)13-14(21-22-8-5-9-25-16(13)22)11-6-7-12(19-10(2)3)20-15(11)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyKOYHPXRYUCDODE-UHFFFAOYSA-N
XLogP2.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(NC(C)C)nc2F)nn2c1OCCC2.
What is the InChIKey of ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is KOYHPXRYUCDODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-4-24-17(23)13-14(21-22-8-5-9-25-16(13)22)11-6-7-12(19-10(2)3)20-15(11)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 166939978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).