[3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone

C19H18F3N7O2 — CID 142476069

IUPAC[3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
SMILESO=C(C1CCN(c2nccc3ncnn23)CC1(F)F)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C19H18F3N7O2/c20-14-8-23-7-12-9-27(5-6-31-16(12)14)17(30)13-2-4-28(10-19(13,21)22)18-24-3-1-15-25-11-26-29(15)18/h1,3,7-8,11,13H,2,4-6,9-10H2
InChIKeyWKBLUZGQJOLKID-UHFFFAOYSA-N
MW433.39 g/mol
LogP1.54
Rot. Bonds2

About [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone

[3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone (PubChem CID 142476069) has the molecular formula C19H18F3N7O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
PubChem CID142476069
Molecular FormulaC19H18F3N7O2
Molecular Weight433.39 g/mol
Exact Mass433.15
IUPAC Name[3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
SMILESO=C(C1CCN(c2nccc3ncnn23)CC1(F)F)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C19H18F3N7O2/c20-14-8-23-7-12-9-27(5-6-31-16(12)14)17(30)13-2-4-28(10-19(13,21)22)18-24-3-1-15-25-11-26-29(15)18/h1,3,7-8,11,13H,2,4-6,9-10H2
InChIKeyWKBLUZGQJOLKID-UHFFFAOYSA-N
XLogP1.54
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
The IUPAC name of [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone (CID 142476069) is [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone.
What is the SMILES notation for [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
The canonical SMILES for [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone is O=C(C1CCN(c2nccc3ncnn23)CC1(F)F)N1CCOc2c(F)cncc2C1.
What is the InChIKey of [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
The InChIKey is WKBLUZGQJOLKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O2/c20-14-8-23-7-12-9-27(5-6-31-16(12)14)17(30)13-2-4-28(10-19(13,21)22)18-24-3-1-15-25-11-26-29(15)18/h1,3,7-8,11,13H,2,4-6,9-10H2.
What are the key properties of [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
[3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone has a molecular weight of 433.39 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone is sourced from PubChem (CID 142476069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).