(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C13H17BrO2 — CID 115403011

IUPAC(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCC(C)c1cc(Br)cc2c1OCCC[C@H]2O
InChIInChI=1S/C13H17BrO2/c1-8(2)10-6-9(14)7-11-12(15)4-3-5-16-13(10)11/h6-8,12,15H,3-5H2,1-2H3/t12-/m1/s1
InChIKeyIRBNEVIUOJEBNK-GFCCVEGCSA-N
MW285.18 g/mol
LogP3.78
Rot. Bonds1

About (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 115403011) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID115403011
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCC(C)c1cc(Br)cc2c1OCCC[C@H]2O
InChIInChI=1S/C13H17BrO2/c1-8(2)10-6-9(14)7-11-12(15)4-3-5-16-13(10)11/h6-8,12,15H,3-5H2,1-2H3/t12-/m1/s1
InChIKeyIRBNEVIUOJEBNK-GFCCVEGCSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-ol
CID 115403013
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 115402549
(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
CID 79014442
6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 107287206
6-bromo-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-4-amine
CID 113302997
8-bromo-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104831142
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 115410725
7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64720631
(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 79014332
(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 79014330
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 115403011) is (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is CC(C)c1cc(Br)cc2c1OCCC[C@H]2O.
What is the InChIKey of (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is IRBNEVIUOJEBNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8(2)10-6-9(14)7-11-12(15)4-3-5-16-13(10)11/h6-8,12,15H,3-5H2,1-2H3/t12-/m1/s1.
What are the key properties of (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 285.18 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 115403011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).