7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H22N2O2 — CID 56759553

IUPAC7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(Cc1cccnc1)CCO2
InChIInChI=1S/C22H22N2O2/c1-16-5-2-3-7-20(16)18-11-19-15-24(14-17-6-4-8-23-13-17)9-10-26-22(19)21(25)12-18/h2-8,11-13,25H,9-10,14-15H2,1H3
InChIKeyNVTIHOVGVMNBDK-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.16
Rot. Bonds3

About 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56759553) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56759553
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(Cc1cccnc1)CCO2
InChIInChI=1S/C22H22N2O2/c1-16-5-2-3-7-20(16)18-11-19-15-24(14-17-6-4-8-23-13-17)9-10-26-22(19)21(25)12-18/h2-8,11-13,25H,9-10,14-15H2,1H3
InChIKeyNVTIHOVGVMNBDK-UHFFFAOYSA-N
XLogP4.16
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56759553) is 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccccc1-c1cc(O)c2c(c1)CN(Cc1cccnc1)CCO2.
What is the InChIKey of 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is NVTIHOVGVMNBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-16-5-2-3-7-20(16)18-11-19-15-24(14-17-6-4-8-23-13-17)9-10-26-22(19)21(25)12-18/h2-8,11-13,25H,9-10,14-15H2,1H3.
What are the key properties of 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 346.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56759553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).