(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene

C13H17NO — CID 3064624

IUPAC(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene
SMILESc1ccc2c(c1)CCC[C@@H]1OCCN[C@@H]21
InChIInChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)14-8-9-15-12/h1-2,4,6,12-14H,3,5,7-9H2/t12-,13-/m0/s1
InChIKeySXWPCQVTPUKQRN-STQMWFEESA-N
MW203.28 g/mol
LogP2.05
Rot. Bonds

About (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene

(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene (PubChem CID 3064624) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene
PubChem CID3064624
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene
SMILESc1ccc2c(c1)CCC[C@@H]1OCCN[C@@H]21
InChIInChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)14-8-9-15-12/h1-2,4,6,12-14H,3,5,7-9H2/t12-,13-/m0/s1
InChIKeySXWPCQVTPUKQRN-STQMWFEESA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene?
The IUPAC name of (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene (CID 3064624) is (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene.
What is the SMILES notation for (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene?
The canonical SMILES for (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene is c1ccc2c(c1)CCC[C@@H]1OCCN[C@@H]21.
What is the InChIKey of (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene?
The InChIKey is SXWPCQVTPUKQRN-STQMWFEESA-N. The full InChI is InChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)14-8-9-15-12/h1-2,4,6,12-14H,3,5,7-9H2/t12-,13-/m0/s1.
What are the key properties of (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene?
(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene has a molecular weight of 203.28 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 3064624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).