(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene

C16H19NO2 — CID 149440965

IUPAC(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
SMILESCOc1ccc2c3c1O[C@H]1CCC=C[C@@]31CCNC2
InChIInChI=1S/C16H19NO2/c1-18-12-6-5-11-10-17-9-8-16-7-3-2-4-13(16)19-15(12)14(11)16/h3,5-7,13,17H,2,4,8-10H2,1H3/t13-,16-/m0/s1
InChIKeyYVSVBGCXLBNIKY-BBRMVZONSA-N
MW257.33 g/mol
LogP2.54
Rot. Bonds1

About (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene

(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene (PubChem CID 149440965) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene.

Molecular Properties

Compound Name(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
PubChem CID149440965
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
SMILESCOc1ccc2c3c1O[C@H]1CCC=C[C@@]31CCNC2
InChIInChI=1S/C16H19NO2/c1-18-12-6-5-11-10-17-9-8-16-7-3-2-4-13(16)19-15(12)14(11)16/h3,5-7,13,17H,2,4,8-10H2,1H3/t13-,16-/m0/s1
InChIKeyYVSVBGCXLBNIKY-BBRMVZONSA-N
XLogP2.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173120338
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877
(4R,14R)-4-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783277
(4aS,9bS)-9b-methanidyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran;yttrium
CID 135041437
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 11325617
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(1S,12S,14R)-9-methoxy-4,4-dioxo-11-oxa-4lambda6-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 11088560
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
The IUPAC name of (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene (CID 149440965) is (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene.
What is the SMILES notation for (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
The canonical SMILES for (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene is COc1ccc2c3c1O[C@H]1CCC=C[C@@]31CCNC2.
What is the InChIKey of (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
The InChIKey is YVSVBGCXLBNIKY-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19NO2/c1-18-12-6-5-11-10-17-9-8-16-7-3-2-4-13(16)19-15(12)14(11)16/h3,5-7,13,17H,2,4,8-10H2,1H3/t13-,16-/m0/s1.
What are the key properties of (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene has a molecular weight of 257.33 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene is sourced from PubChem (CID 149440965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).