2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone

C27H28FN3O3 — CID 45173313

IUPAC2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C27H28FN3O3/c28-22-9-3-2-8-21(22)24-18-30(17-20-7-1-4-10-23(20)34-24)19-26(32)31-15-12-27(33,13-16-31)25-11-5-6-14-29-25/h1-11,14,24,33H,12-13,15-19H2
InChIKeyRAYWOONULBEBPB-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.67
Rot. Bonds4

About 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone (PubChem CID 45173313) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
PubChem CID45173313
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C27H28FN3O3/c28-22-9-3-2-8-21(22)24-18-30(17-20-7-1-4-10-23(20)34-24)19-26(32)31-15-12-27(33,13-16-31)25-11-5-6-14-29-25/h1-11,14,24,33H,12-13,15-19H2
InChIKeyRAYWOONULBEBPB-UHFFFAOYSA-N
XLogP3.67
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone (CID 45173313) is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone is O=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)N1CCC(O)(c2ccccn2)CC1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone?
The InChIKey is RAYWOONULBEBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-22-9-3-2-8-21(22)24-18-30(17-20-7-1-4-10-23(20)34-24)19-26(32)31-15-12-27(33,13-16-31)25-11-5-6-14-29-25/h1-11,14,24,33H,12-13,15-19H2.
What are the key properties of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone?
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone has a molecular weight of 461.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 45173313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).