(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol

C18H22FNO3 — CID 58966793

IUPAC(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
SMILESCOc1cc(F)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCCN(C)C2
InChIInChI=1S/C18H22FNO3/c1-20-7-3-5-18-6-4-11(21)8-15(18)23-17-14(22-2)9-13(19)12(10-20)16(17)18/h4,6,9,11,15,21H,3,5,7-8,10H2,1-2H3/t11-,15-,18+/m0/s1
InChIKeyLJKMUUFDSAYCAD-GEWABHDNSA-N
MW319.38 g/mol
LogP2.38
Rot. Bonds1

About (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol

(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol (PubChem CID 58966793) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol.

Molecular Properties

Compound Name(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
PubChem CID58966793
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
SMILESCOc1cc(F)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCCN(C)C2
InChIInChI=1S/C18H22FNO3/c1-20-7-3-5-18-6-4-11(21)8-15(18)23-17-14(22-2)9-13(19)12(10-20)16(17)18/h4,6,9,11,15,21H,3,5,7-8,10H2,1-2H3/t11-,15-,18+/m0/s1
InChIKeyLJKMUUFDSAYCAD-GEWABHDNSA-N
XLogP2.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol with MolForge

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Related Compounds

CID 159072270
CID 159072270
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
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
(1R,12R,14S)-7-bromo-9-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58645946
(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 58872807
(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
(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]
CID 58966799
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 163498939
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083

Frequently Asked Questions

What is the IUPAC name of (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol?
The IUPAC name of (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol (CID 58966793) is (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol.
What is the SMILES notation for (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol?
The canonical SMILES for (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol is COc1cc(F)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCCN(C)C2.
What is the InChIKey of (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol?
The InChIKey is LJKMUUFDSAYCAD-GEWABHDNSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-20-7-3-5-18-6-4-11(21)8-15(18)23-17-14(22-2)9-13(19)12(10-20)16(17)18/h4,6,9,11,15,21H,3,5,7-8,10H2,1-2H3/t11-,15-,18+/m0/s1.
What are the key properties of (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol?
(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol has a molecular weight of 319.38 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol is sourced from PubChem (CID 58966793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).