7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H28N2O2 — CID 95200315

IUPAC7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C[C@H]1CCCN1C)CCO2
InChIInChI=1S/C22H28N2O2/c1-16-6-3-4-8-20(16)17-12-18-14-24(15-19-7-5-9-23(19)2)10-11-26-22(18)21(25)13-17/h3-4,6,8,12-13,19,25H,5,7,9-11,14-15H2,1-2H3/t19-/m1/s1
InChIKeyKLUUKGAXRNIZBO-LJQANCHMSA-N
MW352.48 g/mol
LogP3.66
Rot. Bonds3

About 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 95200315) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID95200315
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C[C@H]1CCCN1C)CCO2
InChIInChI=1S/C22H28N2O2/c1-16-6-3-4-8-20(16)17-12-18-14-24(15-19-7-5-9-23(19)2)10-11-26-22(18)21(25)13-17/h3-4,6,8,12-13,19,25H,5,7,9-11,14-15H2,1-2H3/t19-/m1/s1
InChIKeyKLUUKGAXRNIZBO-LJQANCHMSA-N
XLogP3.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.66
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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 95200315) is 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccccc1-c1cc(O)c2c(c1)CN(C[C@H]1CCCN1C)CCO2.
What is the InChIKey of 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is KLUUKGAXRNIZBO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16-6-3-4-8-20(16)17-12-18-14-24(15-19-7-5-9-23(19)2)10-11-26-22(18)21(25)13-17/h3-4,6,8,12-13,19,25H,5,7,9-11,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of 7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 352.48 g/mol, XLogP of 3.66, 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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 95200315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).