(1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C14H13Cl2NO — CID 165412121

IUPAC(1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESClc1cccc(Cl)c1C1=NOC2C1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C14H13Cl2NO/c15-9-2-1-3-10(16)12(9)13-11-7-4-5-8(6-7)14(11)18-17-13/h1-3,7-8,11,14H,4-6H2/t7-,8+,11?,14?/m1/s1
InChIKeyNBXVMFMMTKYFQP-DEWVXRJQSA-N
MW282.17 g/mol
LogP4.14
Rot. Bonds1

About (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 165412121) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID165412121
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name(1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESClc1cccc(Cl)c1C1=NOC2C1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C14H13Cl2NO/c15-9-2-1-3-10(16)12(9)13-11-7-4-5-8(6-7)14(11)18-17-13/h1-3,7-8,11,14H,4-6H2/t7-,8+,11?,14?/m1/s1
InChIKeyNBXVMFMMTKYFQP-DEWVXRJQSA-N
XLogP4.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 165412121) is (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is Clc1cccc(Cl)c1C1=NOC2C1[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is NBXVMFMMTKYFQP-DEWVXRJQSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c15-9-2-1-3-10(16)12(9)13-11-7-4-5-8(6-7)14(11)18-17-13/h1-3,7-8,11,14H,4-6H2/t7-,8+,11?,14?/m1/s1.
What are the key properties of (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 282.17 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-5-(2,6-dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 165412121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).