2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol

C18H27NO2 — CID 64737650

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol
SMILESCC1CC(C)C(CN2CCOc3ccccc3C2)C(O)C1
InChIInChI=1S/C18H27NO2/c1-13-9-14(2)16(17(20)10-13)12-19-7-8-21-18-6-4-3-5-15(18)11-19/h3-6,13-14,16-17,20H,7-12H2,1-2H3
InChIKeySDGROKBGERWEBP-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.92
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol (PubChem CID 64737650) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol
PubChem CID64737650
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol
SMILESCC1CC(C)C(CN2CCOc3ccccc3C2)C(O)C1
InChIInChI=1S/C18H27NO2/c1-13-9-14(2)16(17(20)10-13)12-19-7-8-21-18-6-4-3-5-15(18)11-19/h3-6,13-14,16-17,20H,7-12H2,1-2H3
InChIKeySDGROKBGERWEBP-UHFFFAOYSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol (CID 64737650) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol is CC1CC(C)C(CN2CCOc3ccccc3C2)C(O)C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol?
The InChIKey is SDGROKBGERWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-9-14(2)16(17(20)10-13)12-19-7-8-21-18-6-4-3-5-15(18)11-19/h3-6,13-14,16-17,20H,7-12H2,1-2H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol is sourced from PubChem (CID 64737650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).