4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol

C14H15BrN2O2 — CID 140703901

IUPAC4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
SMILESC[C@@H]1Cn2c(-c3ccc(O)cc3)nc(Br)c2CCO1
InChIInChI=1S/C14H15BrN2O2/c1-9-8-17-12(6-7-19-9)13(15)16-14(17)10-2-4-11(18)5-3-10/h2-5,9,18H,6-8H2,1H3/t9-/m1/s1
InChIKeyJGDXNEFATGEIFO-SECBINFHSA-N
MW323.19 g/mol
LogP2.98
Rot. Bonds1

About 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol

4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol (PubChem CID 140703901) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol.

Molecular Properties

Compound Name4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
PubChem CID140703901
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
SMILESC[C@@H]1Cn2c(-c3ccc(O)cc3)nc(Br)c2CCO1
InChIInChI=1S/C14H15BrN2O2/c1-9-8-17-12(6-7-19-9)13(15)16-14(17)10-2-4-11(18)5-3-10/h2-5,9,18H,6-8H2,1H3/t9-/m1/s1
InChIKeyJGDXNEFATGEIFO-SECBINFHSA-N
XLogP2.98
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
The IUPAC name of 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol (CID 140703901) is 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol.
What is the SMILES notation for 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
The canonical SMILES for 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol is C[C@@H]1Cn2c(-c3ccc(O)cc3)nc(Br)c2CCO1.
What is the InChIKey of 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
The InChIKey is JGDXNEFATGEIFO-SECBINFHSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-8-17-12(6-7-19-9)13(15)16-14(17)10-2-4-11(18)5-3-10/h2-5,9,18H,6-8H2,1H3/t9-/m1/s1.
What are the key properties of 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol has a molecular weight of 323.19 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol is sourced from PubChem (CID 140703901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).