(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C15H14ClNO2 — CID 118712866

IUPAC(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc([C@@H]2C[C@H]3Cc4cc(Cl)ccc4N2O3)o1
InChIInChI=1S/C15H14ClNO2/c1-9-2-5-15(18-9)14-8-12-7-10-6-11(16)3-4-13(10)17(14)19-12/h2-6,12,14H,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyFXGLZAJGRXHQRN-OCCSQVGLSA-N
MW275.74 g/mol
LogP4.05
Rot. Bonds1

About (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 118712866) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID118712866
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc([C@@H]2C[C@H]3Cc4cc(Cl)ccc4N2O3)o1
InChIInChI=1S/C15H14ClNO2/c1-9-2-5-15(18-9)14-8-12-7-10-6-11(16)3-4-13(10)17(14)19-12/h2-6,12,14H,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyFXGLZAJGRXHQRN-OCCSQVGLSA-N
XLogP4.05
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 118712866) is (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1ccc([C@@H]2C[C@H]3Cc4cc(Cl)ccc4N2O3)o1.
What is the InChIKey of (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FXGLZAJGRXHQRN-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-9-2-5-15(18-9)14-8-12-7-10-6-11(16)3-4-13(10)17(14)19-12/h2-6,12,14H,7-8H2,1H3/t12-,14+/m1/s1.
What are the key properties of (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 275.74 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118712866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).