1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol

C12H16ClNO2 — CID 86697514

IUPAC1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol
SMILESCc1c(Cl)cc(C(C)O)c2c1CNCCO2
InChIInChI=1S/C12H16ClNO2/c1-7-10-6-14-3-4-16-12(10)9(8(2)15)5-11(7)13/h5,8,14-15H,3-4,6H2,1-2H3
InChIKeyYDIHFZCRXNALKK-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.18
Rot. Bonds1

About 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol

1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol (PubChem CID 86697514) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol.

Molecular Properties

Compound Name1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol
PubChem CID86697514
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol
SMILESCc1c(Cl)cc(C(C)O)c2c1CNCCO2
InChIInChI=1S/C12H16ClNO2/c1-7-10-6-14-3-4-16-12(10)9(8(2)15)5-11(7)13/h5,8,14-15H,3-4,6H2,1-2H3
InChIKeyYDIHFZCRXNALKK-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol?
The IUPAC name of 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol (CID 86697514) is 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol.
What is the SMILES notation for 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol?
The canonical SMILES for 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol is Cc1c(Cl)cc(C(C)O)c2c1CNCCO2.
What is the InChIKey of 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol?
The InChIKey is YDIHFZCRXNALKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7-10-6-14-3-4-16-12(10)9(8(2)15)5-11(7)13/h5,8,14-15H,3-4,6H2,1-2H3.
What are the key properties of 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol?
1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol has a molecular weight of 241.72 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)ethanol is sourced from PubChem (CID 86697514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).