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

C20H19F3N6O2 — CID 153465356

IUPAC(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccnc3c(F)cnn23)C[C@@H]1F)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C20H19F3N6O2/c21-14-8-24-7-12-10-28(5-6-31-18(12)14)20(30)13-2-4-27(11-16(13)23)17-1-3-25-19-15(22)9-26-29(17)19/h1,3,7-9,13,16H,2,4-6,10-11H2/t13?,16-/m0/s1
InChIKeyFBABFUMZBDQBRB-VYIIXAMBSA-N
MW432.41 g/mol
LogP1.99
Rot. Bonds2

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

(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone (PubChem CID 153465356) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
PubChem CID153465356
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccnc3c(F)cnn23)C[C@@H]1F)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C20H19F3N6O2/c21-14-8-24-7-12-10-28(5-6-31-18(12)14)20(30)13-2-4-27(11-16(13)23)17-1-3-25-19-15(22)9-26-29(17)19/h1,3,7-9,13,16H,2,4-6,10-11H2/t13?,16-/m0/s1
InChIKeyFBABFUMZBDQBRB-VYIIXAMBSA-N
XLogP1.99
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone (CID 153465356) is (9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccnc3c(F)cnn23)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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
The InChIKey is FBABFUMZBDQBRB-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c21-14-8-24-7-12-10-28(5-6-31-18(12)14)20(30)13-2-4-27(11-16(13)23)17-1-3-25-19-15(22)9-26-29(17)19/h1,3,7-9,13,16H,2,4-6,10-11H2/t13?,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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-[(3R)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone has a molecular weight of 432.41 g/mol, XLogP of 1.99, 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-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 153465356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).