(1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene

C17H16ClN3O — CID 15657185

IUPAC(1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(cc1Cl)C[C@H](N=[N+]=[N-])C[C@@H]2c1ccccc1
InChIInChI=1S/C17H16ClN3O/c1-22-17-10-15-12(8-16(17)18)7-13(20-21-19)9-14(15)11-5-3-2-4-6-11/h2-6,8,10,13-14H,7,9H2,1H3/t13-,14+/m0/s1
InChIKeyGPNQJAHZOMZQNS-UONOGXRCSA-N
MW313.79 g/mol
LogP5.11
Rot. Bonds3

About (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene

(1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 15657185) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene
PubChem CID15657185
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name(1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(cc1Cl)C[C@H](N=[N+]=[N-])C[C@@H]2c1ccccc1
InChIInChI=1S/C17H16ClN3O/c1-22-17-10-15-12(8-16(17)18)7-13(20-21-19)9-14(15)11-5-3-2-4-6-11/h2-6,8,10,13-14H,7,9H2,1H3/t13-,14+/m0/s1
InChIKeyGPNQJAHZOMZQNS-UONOGXRCSA-N
XLogP5.11
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.79
LogP ≤ 55.11
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 (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene (CID 15657185) is (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene is COc1cc2c(cc1Cl)C[C@H](N=[N+]=[N-])C[C@@H]2c1ccccc1.
What is the InChIKey of (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is GPNQJAHZOMZQNS-UONOGXRCSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-22-17-10-15-12(8-16(17)18)7-13(20-21-19)9-14(15)11-5-3-2-4-6-11/h2-6,8,10,13-14H,7,9H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene?
(1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 313.79 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-azido-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 15657185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).