1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol

C26H30N4O3 — CID 42364707

IUPAC1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)CC1
InChIInChI=1S/C26H30N4O3/c31-23-8-12-29(13-9-23)18-21-4-7-25-22(16-21)19-30(14-15-32-25)17-20-2-5-24(6-3-20)33-26-27-10-1-11-28-26/h1-7,10-11,16,23,31H,8-9,12-15,17-19H2
InChIKeyYPSSFOZPKHCDND-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.62
Rot. Bonds6

About 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol

1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol (PubChem CID 42364707) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
PubChem CID42364707
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)CC1
InChIInChI=1S/C26H30N4O3/c31-23-8-12-29(13-9-23)18-21-4-7-25-22(16-21)19-30(14-15-32-25)17-20-2-5-24(6-3-20)33-26-27-10-1-11-28-26/h1-7,10-11,16,23,31H,8-9,12-15,17-19H2
InChIKeyYPSSFOZPKHCDND-UHFFFAOYSA-N
XLogP3.62
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol (CID 42364707) is 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol is OC1CCN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)CC1.
What is the InChIKey of 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The InChIKey is YPSSFOZPKHCDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-23-8-12-29(13-9-23)18-21-4-7-25-22(16-21)19-30(14-15-32-25)17-20-2-5-24(6-3-20)33-26-27-10-1-11-28-26/h1-7,10-11,16,23,31H,8-9,12-15,17-19H2.
What are the key properties of 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol has a molecular weight of 446.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 42364707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).