(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene

C14H19NO — CID 3064621

IUPAC(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
SMILESCc1ccc2c(c1)[C@@H]1OCCN[C@H]1CCC2
InChIInChI=1S/C14H19NO/c1-10-5-6-11-3-2-4-13-14(12(11)9-10)16-8-7-15-13/h5-6,9,13-15H,2-4,7-8H2,1H3/t13-,14-/m0/s1
InChIKeyXVHWDJSHXYVRHW-KBPBESRZSA-N
MW217.31 g/mol
LogP2.36
Rot. Bonds

About (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene

(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene (PubChem CID 3064621) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene.

Molecular Properties

Compound Name(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
PubChem CID3064621
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
SMILESCc1ccc2c(c1)[C@@H]1OCCN[C@H]1CCC2
InChIInChI=1S/C14H19NO/c1-10-5-6-11-3-2-4-13-14(12(11)9-10)16-8-7-15-13/h5-6,9,13-15H,2-4,7-8H2,1H3/t13-,14-/m0/s1
InChIKeyXVHWDJSHXYVRHW-KBPBESRZSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
The IUPAC name of (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene (CID 3064621) is (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene.
What is the SMILES notation for (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
The canonical SMILES for (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene is Cc1ccc2c(c1)[C@@H]1OCCN[C@H]1CCC2.
What is the InChIKey of (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
The InChIKey is XVHWDJSHXYVRHW-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-5-6-11-3-2-4-13-14(12(11)9-10)16-8-7-15-13/h5-6,9,13-15H,2-4,7-8H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene has a molecular weight of 217.31 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene is sourced from PubChem (CID 3064621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).