3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone

C20H23FN4O2 — CID 142476114

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCOc3ccccc3C2)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H23FN4O2/c1-20(6-8-24(9-7-20)19-22-12-16(21)13-23-19)18(26)25-10-11-27-17-5-3-2-4-15(17)14-25/h2-5,12-13H,6-11,14H2,1H3
InChIKeyLMWFNKHIHPHPJW-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.64
Rot. Bonds2

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone (PubChem CID 142476114) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone
PubChem CID142476114
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCOc3ccccc3C2)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H23FN4O2/c1-20(6-8-24(9-7-20)19-22-12-16(21)13-23-19)18(26)25-10-11-27-17-5-3-2-4-15(17)14-25/h2-5,12-13H,6-11,14H2,1H3
InChIKeyLMWFNKHIHPHPJW-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone (CID 142476114) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone is CC1(C(=O)N2CCOc3ccccc3C2)CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone?
The InChIKey is LMWFNKHIHPHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-20(6-8-24(9-7-20)19-22-12-16(21)13-23-19)18(26)25-10-11-27-17-5-3-2-4-15(17)14-25/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone has a molecular weight of 370.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 142476114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).