(1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene

C13H15NO2 — CID 134986741

IUPAC(1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene
SMILESc1ccc2c(c1)CCN1O[C@@H]3OCCC3[C@@H]21
InChIInChI=1S/C13H15NO2/c1-2-4-10-9(3-1)5-7-14-12(10)11-6-8-15-13(11)16-14/h1-4,11-13H,5-8H2/t11?,12-,13+/m1/s1
InChIKeyFIRSORKOQHFGMX-HDYSRYHKSA-N
MW217.27 g/mol
LogP1.89
Rot. Bonds

About (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene

(1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene (PubChem CID 134986741) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene
PubChem CID134986741
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene
SMILESc1ccc2c(c1)CCN1O[C@@H]3OCCC3[C@@H]21
InChIInChI=1S/C13H15NO2/c1-2-4-10-9(3-1)5-7-14-12(10)11-6-8-15-13(11)16-14/h1-4,11-13H,5-8H2/t11?,12-,13+/m1/s1
InChIKeyFIRSORKOQHFGMX-HDYSRYHKSA-N
XLogP1.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene with MolForge

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Related Compounds

(2S,10bS)-9-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 146164351
(2S,10bS)-7-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 146164468
2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 154206022
CID 11020386
CID 11020386
(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 12014903
(2S,10bS)-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 12014904
(2R,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 93504943
(2S,10bR)-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 102250764
(1S,12R)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene
CID 134936359
(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline
CID 134936478
(1S,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline
CID 134936607
(2R,10bS)-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 134936868

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene?
The IUPAC name of (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene (CID 134986741) is (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene.
What is the SMILES notation for (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene?
The canonical SMILES for (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene is c1ccc2c(c1)CCN1O[C@@H]3OCCC3[C@@H]21.
What is the InChIKey of (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene?
The InChIKey is FIRSORKOQHFGMX-HDYSRYHKSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-4-10-9(3-1)5-7-14-12(10)11-6-8-15-13(11)16-14/h1-4,11-13H,5-8H2/t11?,12-,13+/m1/s1.
What are the key properties of (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene?
(1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene has a molecular weight of 217.27 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene is sourced from PubChem (CID 134986741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).