(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone

C20H20F2N6O2 — CID 146494682

IUPAC(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccnc3ccnn23)C[C@@H]1F)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C20H20F2N6O2/c21-15-10-23-9-13-11-27(7-8-30-19(13)15)20(29)14-3-6-26(12-16(14)22)18-2-4-24-17-1-5-25-28(17)18/h1-2,4-5,9-10,14,16H,3,6-8,11-12H2/t14?,16-/m0/s1
InChIKeyCXQWGNGSTSJTSY-WMCAAGNKSA-N
MW414.42 g/mol
LogP1.85
Rot. Bonds2

About (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone

(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone (PubChem CID 146494682) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone
PubChem CID146494682
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccnc3ccnn23)C[C@@H]1F)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C20H20F2N6O2/c21-15-10-23-9-13-11-27(7-8-30-19(13)15)20(29)14-3-6-26(12-16(14)22)18-2-4-24-17-1-5-25-28(17)18/h1-2,4-5,9-10,14,16H,3,6-8,11-12H2/t14?,16-/m0/s1
InChIKeyCXQWGNGSTSJTSY-WMCAAGNKSA-N
XLogP1.85
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone?
The IUPAC name of (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone (CID 146494682) is (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone.
What is the SMILES notation for (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone?
The canonical SMILES for (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone is O=C(C1CCN(c2ccnc3ccnn23)C[C@@H]1F)N1CCOc2c(F)cncc2C1.
What is the InChIKey of (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone?
The InChIKey is CXQWGNGSTSJTSY-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c21-15-10-23-9-13-11-27(7-8-30-19(13)15)20(29)14-3-6-26(12-16(14)22)18-2-4-24-17-1-5-25-28(17)18/h1-2,4-5,9-10,14,16H,3,6-8,11-12H2/t14?,16-/m0/s1.
What are the key properties of (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone?
(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone has a molecular weight of 414.42 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl]methanone is sourced from PubChem (CID 146494682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).