(4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C10H13NO2 — CID 11275365

IUPAC(4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESN[C@@H]1CCOc2ccccc2[C@@H]1O
InChIInChI=1S/C10H13NO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8,10,12H,5-6,11H2/t8-,10+/m1/s1
InChIKeyYRMMRFYPKHSIDT-SCZZXKLOSA-N
MW179.22 g/mol
LogP0.83
Rot. Bonds

About (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 11275365) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID11275365
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESN[C@@H]1CCOc2ccccc2[C@@H]1O
InChIInChI=1S/C10H13NO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8,10,12H,5-6,11H2/t8-,10+/m1/s1
InChIKeyYRMMRFYPKHSIDT-SCZZXKLOSA-N
XLogP0.83
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 11275365) is (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is N[C@@H]1CCOc2ccccc2[C@@H]1O.
What is the InChIKey of (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is YRMMRFYPKHSIDT-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H13NO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8,10,12H,5-6,11H2/t8-,10+/m1/s1.
What are the key properties of (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 179.22 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 11275365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).