(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H12ClNO — CID 79014554

IUPAC(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@H]1CCCOc2c(Cl)cccc21
InChIInChI=1S/C10H12ClNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2/t9-/m0/s1
InChIKeyDYZOLKINGZEDSH-VIFPVBQESA-N
MW197.66 g/mol
LogP2.51
Rot. Bonds

About (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 79014554) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID79014554
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@H]1CCCOc2c(Cl)cccc21
InChIInChI=1S/C10H12ClNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2/t9-/m0/s1
InChIKeyDYZOLKINGZEDSH-VIFPVBQESA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 79014554) is (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is N[C@H]1CCCOc2c(Cl)cccc21.
What is the InChIKey of (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DYZOLKINGZEDSH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2/t9-/m0/s1.
What are the key properties of (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 197.66 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 79014554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).