(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine

C17H15Cl2N3O — CID 86609129

IUPAC(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
SMILES[N-]=[N+]=NC[C@H]1CCCc2cccc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C17H15Cl2N3O/c18-14-8-3-9-15(19)16(14)13-7-2-5-11-4-1-6-12(10-21-22-20)23-17(11)13/h2-3,5,7-9,12H,1,4,6,10H2/t12-/m1/s1
InChIKeyYBTRWEMJOCNABH-GFCCVEGCSA-N
MW348.23 g/mol
LogP6.05
Rot. Bonds3

About (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine

(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 86609129) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID86609129
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
SMILES[N-]=[N+]=NC[C@H]1CCCc2cccc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C17H15Cl2N3O/c18-14-8-3-9-15(19)16(14)13-7-2-5-11-4-1-6-12(10-21-22-20)23-17(11)13/h2-3,5,7-9,12H,1,4,6,10H2/t12-/m1/s1
InChIKeyYBTRWEMJOCNABH-GFCCVEGCSA-N
XLogP6.05
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine (CID 86609129) is (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine is [N-]=[N+]=NC[C@H]1CCCc2cccc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is YBTRWEMJOCNABH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c18-14-8-3-9-15(19)16(14)13-7-2-5-11-4-1-6-12(10-21-22-20)23-17(11)13/h2-3,5,7-9,12H,1,4,6,10H2/t12-/m1/s1.
What are the key properties of (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 348.23 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 86609129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).