1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one

C20H23N7O2 — CID 118467009

IUPAC1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C20H23N7O2/c1-2-19(28)25-5-3-4-14(10-25)15-8-17(20-21-13-22-27(20)11-15)23-18-9-16-12-29-7-6-26(16)24-18/h2,8-9,11,13-14H,1,3-7,10,12H2,(H,23,24)
InChIKeyFLYZXCAACRGOQG-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.09
Rot. Bonds4

About 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118467009) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID118467009
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C20H23N7O2/c1-2-19(28)25-5-3-4-14(10-25)15-8-17(20-21-13-22-27(20)11-15)23-18-9-16-12-29-7-6-26(16)24-18/h2,8-9,11,13-14H,1,3-7,10,12H2,(H,23,24)
InChIKeyFLYZXCAACRGOQG-UHFFFAOYSA-N
XLogP2.09
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 118467009) is 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.
What is the InChIKey of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FLYZXCAACRGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-2-19(28)25-5-3-4-14(10-25)15-8-17(20-21-13-22-27(20)11-15)23-18-9-16-12-29-7-6-26(16)24-18/h2,8-9,11,13-14H,1,3-7,10,12H2,(H,23,24).
What are the key properties of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 393.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118467009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).