(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol

C9H12N2O2 — CID 141423132

IUPAC(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
SMILESNc1ccc2c(c1)NC[C@H](O)CO2
InChIInChI=1S/C9H12N2O2/c10-6-1-2-9-8(3-6)11-4-7(12)5-13-9/h1-3,7,11-12H,4-5,10H2/t7-/m0/s1
InChIKeyHRSHFWZCZYGTLE-ZETCQYMHSA-N
MW180.21 g/mol
LogP0.43
Rot. Bonds

About (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol

(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol (PubChem CID 141423132) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol.

Molecular Properties

Compound Name(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
PubChem CID141423132
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
SMILESNc1ccc2c(c1)NC[C@H](O)CO2
InChIInChI=1S/C9H12N2O2/c10-6-1-2-9-8(3-6)11-4-7(12)5-13-9/h1-3,7,11-12H,4-5,10H2/t7-/m0/s1
InChIKeyHRSHFWZCZYGTLE-ZETCQYMHSA-N
XLogP0.43
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol?
The IUPAC name of (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol (CID 141423132) is (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol.
What is the SMILES notation for (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol?
The canonical SMILES for (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol is Nc1ccc2c(c1)NC[C@H](O)CO2.
What is the InChIKey of (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol?
The InChIKey is HRSHFWZCZYGTLE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-6-1-2-9-8(3-6)11-4-7(12)5-13-9/h1-3,7,11-12H,4-5,10H2/t7-/m0/s1.
What are the key properties of (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol?
(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol has a molecular weight of 180.21 g/mol, XLogP of 0.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol is sourced from PubChem (CID 141423132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).