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

C14H14ClNO — CID 154808152

IUPAC(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESClc1ccc(C2=NO[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1
InChIInChI=1S/C14H14ClNO/c15-11-5-3-8(4-6-11)13-12-9-1-2-10(7-9)14(12)17-16-13/h3-6,9-10,12,14H,1-2,7H2/t9-,10+,12+,14+/m0/s1
InChIKeyLIDSHSJJGBRCMP-UZWIWUQPSA-N
MW247.72 g/mol
LogP3.49
Rot. Bonds1

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

(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 154808152) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID154808152
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESClc1ccc(C2=NO[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1
InChIInChI=1S/C14H14ClNO/c15-11-5-3-8(4-6-11)13-12-9-1-2-10(7-9)14(12)17-16-13/h3-6,9-10,12,14H,1-2,7H2/t9-,10+,12+,14+/m0/s1
InChIKeyLIDSHSJJGBRCMP-UZWIWUQPSA-N
XLogP3.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 154808152) is (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is Clc1ccc(C2=NO[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)cc1.
What is the InChIKey of (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is LIDSHSJJGBRCMP-UZWIWUQPSA-N. The full InChI is InChI=1S/C14H14ClNO/c15-11-5-3-8(4-6-11)13-12-9-1-2-10(7-9)14(12)17-16-13/h3-6,9-10,12,14H,1-2,7H2/t9-,10+,12+,14+/m0/s1.
What are the key properties of (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 247.72 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 154808152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).