[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate

C24H22F3NO4 — CID 166802496

IUPAC[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4cccc(C(F)(F)F)c4)C=C[C@@]31CCN2C
InChIInChI=1S/C24H22F3NO4/c1-28-11-10-23-9-8-16(31-22(29)14-4-3-5-15(12-14)24(25,26)27)13-19(23)32-21-18(30-2)7-6-17(28)20(21)23/h3-9,12,16,19H,10-11,13H2,1-2H3/t16-,19?,23-/m0/s1
InChIKeyRLUFKZQDNAWXCY-BBXWKJALSA-N
MW445.44 g/mol
LogP4.74
Rot. Bonds3

About [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate

[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate (PubChem CID 166802496) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate
PubChem CID166802496
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4cccc(C(F)(F)F)c4)C=C[C@@]31CCN2C
InChIInChI=1S/C24H22F3NO4/c1-28-11-10-23-9-8-16(31-22(29)14-4-3-5-15(12-14)24(25,26)27)13-19(23)32-21-18(30-2)7-6-17(28)20(21)23/h3-9,12,16,19H,10-11,13H2,1-2H3/t16-,19?,23-/m0/s1
InChIKeyRLUFKZQDNAWXCY-BBXWKJALSA-N
XLogP4.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-(2-Hydroxyethyl)-17-[3-(trifluoromethyl)phenyl]-4,7,14-trioxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16)-tetraen-15-one
CID 149193663
1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxy-10-methyl-9H-acridine-9-carboxylate
CID 88188419
Methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
CID 89100506
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-(trifluoromethyl)benzoate
CID 89748021
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-fluorobenzoate
CID 89748022
2-[9-[Ethyl(methyl)amino]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 156328616
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 2,4-difluorobenzoate
CID 166802498
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-chloro-3-(trifluoromethyl)benzoate
CID 166802736
Methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate
CID 176571177
[(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] 4-(dimethylamino)-3-methylbenzoate
CID 57904001
[(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] 4-(dimethylamino)benzoate
CID 57904012
[(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] 3-(dimethylamino)benzoate
CID 57904030

Frequently Asked Questions

What is the IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate (CID 166802496) is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4cccc(C(F)(F)F)c4)C=C[C@@]31CCN2C.
What is the InChIKey of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is RLUFKZQDNAWXCY-BBXWKJALSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-28-11-10-23-9-8-16(31-22(29)14-4-3-5-15(12-14)24(25,26)27)13-19(23)32-21-18(30-2)7-6-17(28)20(21)23/h3-9,12,16,19H,10-11,13H2,1-2H3/t16-,19?,23-/m0/s1.
What are the key properties of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate?
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 445.44 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 166802496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).