3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone

C19H20FN7O2 — CID 146443036

IUPAC3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
SMILESO=C(N1CCOc2ccncc2C1)C1(F)CCN(c2ccnc3ncnn23)CC1
InChIInChI=1S/C19H20FN7O2/c20-19(17(28)26-9-10-29-15-1-5-21-11-14(15)12-26)3-7-25(8-4-19)16-2-6-22-18-23-13-24-27(16)18/h1-2,5-6,11,13H,3-4,7-10,12H2
InChIKeyNLJATCSSTFIJLQ-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.25
Rot. Bonds2

About 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone

3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone (PubChem CID 146443036) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
PubChem CID146443036
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
SMILESO=C(N1CCOc2ccncc2C1)C1(F)CCN(c2ccnc3ncnn23)CC1
InChIInChI=1S/C19H20FN7O2/c20-19(17(28)26-9-10-29-15-1-5-21-11-14(15)12-26)3-7-25(8-4-19)16-2-6-22-18-23-13-24-27(16)18/h1-2,5-6,11,13H,3-4,7-10,12H2
InChIKeyNLJATCSSTFIJLQ-UHFFFAOYSA-N
XLogP1.25
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
The IUPAC name of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone (CID 146443036) is 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone is O=C(N1CCOc2ccncc2C1)C1(F)CCN(c2ccnc3ncnn23)CC1.
What is the InChIKey of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
The InChIKey is NLJATCSSTFIJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O2/c20-19(17(28)26-9-10-29-15-1-5-21-11-14(15)12-26)3-7-25(8-4-19)16-2-6-22-18-23-13-24-27(16)18/h1-2,5-6,11,13H,3-4,7-10,12H2.
What are the key properties of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone has a molecular weight of 397.41 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 146443036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).