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

C20H21FN6O2 — CID 146443059

IUPAC3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccnc3c(F)cnn23)CC1)N1CCOc2ccncc2C1
InChIInChI=1S/C20H21FN6O2/c21-16-12-24-27-18(2-6-23-19(16)27)25-7-3-14(4-8-25)20(28)26-9-10-29-17-1-5-22-11-15(17)13-26/h1-2,5-6,11-12,14H,3-4,7-10,13H2
InChIKeyXDMGOUWUTHKPNA-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.90
Rot. Bonds2

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

3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone (PubChem CID 146443059) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[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-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
PubChem CID146443059
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccnc3c(F)cnn23)CC1)N1CCOc2ccncc2C1
InChIInChI=1S/C20H21FN6O2/c21-16-12-24-27-18(2-6-23-19(16)27)25-7-3-14(4-8-25)20(28)26-9-10-29-17-1-5-22-11-15(17)13-26/h1-2,5-6,11-12,14H,3-4,7-10,13H2
InChIKeyXDMGOUWUTHKPNA-UHFFFAOYSA-N
XLogP1.90
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[1-(3-fluoropyrazolo[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-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone (CID 146443059) is 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[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-[1-(3-fluoropyrazolo[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-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccnc3c(F)cnn23)CC1)N1CCOc2ccncc2C1.
What is the InChIKey of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
The InChIKey is XDMGOUWUTHKPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-16-12-24-27-18(2-6-23-19(16)27)25-7-3-14(4-8-25)20(28)26-9-10-29-17-1-5-22-11-15(17)13-26/h1-2,5-6,11-12,14H,3-4,7-10,13H2.
What are the key properties of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone?
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone has a molecular weight of 396.43 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 146443059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).