[(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

C23H21F2NO4 — CID 166802498

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] 2,4-difluorobenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(F)cc4F)C=C[C@@]31CCN2C
InChIInChI=1S/C23H21F2NO4/c1-26-10-9-23-8-7-14(29-22(27)15-4-3-13(24)11-16(15)25)12-19(23)30-21-18(28-2)6-5-17(26)20(21)23/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1
InChIKeyUBFJJTQOEBFRHU-BIZKTGEDSA-N
MW413.42 g/mol
LogP4.00
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] 2,4-difluorobenzoate

[(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 (PubChem CID 166802498) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 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] 2,4-difluorobenzoate.

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] 2,4-difluorobenzoate
PubChem CID166802498
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
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] 2,4-difluorobenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(F)cc4F)C=C[C@@]31CCN2C
InChIInChI=1S/C23H21F2NO4/c1-26-10-9-23-8-7-14(29-22(27)15-4-3-13(24)11-16(15)25)12-19(23)30-21-18(28-2)6-5-17(26)20(21)23/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19?,23-/m0/s1
InChIKeyUBFJJTQOEBFRHU-BIZKTGEDSA-N
XLogP4.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.00
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

[(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-methylbenzoate
CID 130439274
[(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] 1-methyl-4H-pyridine-3-carboxylate
CID 58966772
[(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
N-[(2R)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid
CID 58235497
[(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] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(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
[(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-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 44594954
[(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] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 71317036
(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
(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
[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate
CID 139444961
[(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

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] 2,4-difluorobenzoate?
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] 2,4-difluorobenzoate (CID 166802498) 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] 2,4-difluorobenzoate.
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] 2,4-difluorobenzoate?
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] 2,4-difluorobenzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(F)cc4F)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] 2,4-difluorobenzoate?
The InChIKey is UBFJJTQOEBFRHU-BIZKTGEDSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-26-10-9-23-8-7-14(29-22(27)15-4-3-13(24)11-16(15)25)12-19(23)30-21-18(28-2)6-5-17(26)20(21)23/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,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] 2,4-difluorobenzoate?
[(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 has a molecular weight of 413.42 g/mol, XLogP of 4.00, 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] 2,4-difluorobenzoate is sourced from PubChem (CID 166802498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).