3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone

C18H19F2N5O2 — CID 146494582

IUPAC3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncc(F)cn2)C[C@@H]1F)N1CCOc2ccncc2C1
InChIInChI=1S/C18H19F2N5O2/c19-13-8-22-18(23-9-13)25-4-2-14(15(20)11-25)17(26)24-5-6-27-16-1-3-21-7-12(16)10-24/h1,3,7-9,14-15H,2,4-6,10-11H2/t14?,15-/m0/s1
InChIKeyDWSXCGKMROXIIF-LOACHALJSA-N
MW375.38 g/mol
LogP1.60
Rot. Bonds2

About 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone

3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 146494582) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID146494582
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncc(F)cn2)C[C@@H]1F)N1CCOc2ccncc2C1
InChIInChI=1S/C18H19F2N5O2/c19-13-8-22-18(23-9-13)25-4-2-14(15(20)11-25)17(26)24-5-6-27-16-1-3-21-7-12(16)10-24/h1,3,7-9,14-15H,2,4-6,10-11H2/t14?,15-/m0/s1
InChIKeyDWSXCGKMROXIIF-LOACHALJSA-N
XLogP1.60
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone (CID 146494582) is 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ncc(F)cn2)C[C@@H]1F)N1CCOc2ccncc2C1.
What is the InChIKey of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is DWSXCGKMROXIIF-LOACHALJSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c19-13-8-22-18(23-9-13)25-4-2-14(15(20)11-25)17(26)24-5-6-27-16-1-3-21-7-12(16)10-24/h1,3,7-9,14-15H,2,4-6,10-11H2/t14?,15-/m0/s1.
What are the key properties of 3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 375.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(3R)-3-fluoro-1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 146494582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).