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

C19H21FN4O2 — CID 135383178

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncc(F)cn2)CC1)N1CCOc2ccccc2C1
InChIInChI=1S/C19H21FN4O2/c20-16-11-21-19(22-12-16)23-7-5-14(6-8-23)18(25)24-9-10-26-17-4-2-1-3-15(17)13-24/h1-4,11-12,14H,5-10,13H2
InChIKeySKOKHKZWGYVMFB-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.25
Rot. Bonds2

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

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 135383178) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID135383178
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncc(F)cn2)CC1)N1CCOc2ccccc2C1
InChIInChI=1S/C19H21FN4O2/c20-16-11-21-19(22-12-16)23-7-5-14(6-8-23)18(25)24-9-10-26-17-4-2-1-3-15(17)13-24/h1-4,11-12,14H,5-10,13H2
InChIKeySKOKHKZWGYVMFB-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.25
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)piperidin-4-yl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone (CID 135383178) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ncc(F)cn2)CC1)N1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is SKOKHKZWGYVMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-16-11-21-19(22-12-16)23-7-5-14(6-8-23)18(25)24-9-10-26-17-4-2-1-3-15(17)13-24/h1-4,11-12,14H,5-10,13H2.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 356.40 g/mol, XLogP of 2.25, 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)piperidin-4-yl]methanone is sourced from PubChem (CID 135383178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).