[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate

C26H26F3NO4 — CID 162571134

IUPAC[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](COC(=O)c4cccc(C(F)(F)F)c4)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C26H26F3NO4/c1-30-11-10-25-9-8-16(15-33-24(31)17-4-3-5-19(13-17)26(27,28)29)12-21(25)34-23-20(32-2)7-6-18(14-30)22(23)25/h3-9,13,16,21H,10-12,14-15H2,1-2H3/t16-,21?,25-/m0/s1
InChIKeyQEFZHFCSEWYTBF-QFLNXZQOSA-N
MW473.49 g/mol
LogP4.98
Rot. Bonds4

About [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate

[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 162571134) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate
PubChem CID162571134
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](COC(=O)c4cccc(C(F)(F)F)c4)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C26H26F3NO4/c1-30-11-10-25-9-8-16(15-33-24(31)17-4-3-5-19(13-17)26(27,28)29)12-21(25)34-23-20(32-2)7-6-18(14-30)22(23)25/h3-9,13,16,21H,10-12,14-15H2,1-2H3/t16-,21?,25-/m0/s1
InChIKeyQEFZHFCSEWYTBF-QFLNXZQOSA-N
XLogP4.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

(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
(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171349041
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
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
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] hydrogen sulfite
CID 59825486
5-O-tert-butyl 1-O-[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
CID 58235480
(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
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] sulfite
CID 59825485
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]oxane-2-carboxylic acid
CID 58966774
(3S,4R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]oxane-2-carboxylic acid
CID 172641966

Frequently Asked Questions

What is the IUPAC name of [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate (CID 162571134) is [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate is COc1ccc2c3c1OC1C[C@@H](COC(=O)c4cccc(C(F)(F)F)c4)C=C[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is QEFZHFCSEWYTBF-QFLNXZQOSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-30-11-10-25-9-8-16(15-33-24(31)17-4-3-5-19(13-17)26(27,28)29)12-21(25)34-23-20(32-2)7-6-18(14-30)22(23)25/h3-9,13,16,21H,10-12,14-15H2,1-2H3/t16-,21?,25-/m0/s1.
What are the key properties of [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate?
[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 473.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 162571134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).