(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one

C19H23NO4 — CID 144941783

IUPAC(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one
SMILESCOc1ccc2c3c1O[C@@H](C(=O)/C=C\CO)C31CCN(C)[C@H](C2)C1
InChIInChI=1S/C19H23NO4/c1-20-8-7-19-11-13(20)10-12-5-6-15(23-2)17(16(12)19)24-18(19)14(22)4-3-9-21/h3-6,13,18,21H,7-11H2,1-2H3/b4-3-/t13-,18+,19?/m1/s1
InChIKeyUNBWCIMCWLHMCP-XTCMOWBUSA-N
MW329.40 g/mol
LogP1.46
Rot. Bonds4

About (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one

(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one (PubChem CID 144941783) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one
PubChem CID144941783
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one
SMILESCOc1ccc2c3c1O[C@@H](C(=O)/C=C\CO)C31CCN(C)[C@H](C2)C1
InChIInChI=1S/C19H23NO4/c1-20-8-7-19-11-13(20)10-12-5-6-15(23-2)17(16(12)19)24-18(19)14(22)4-3-9-21/h3-6,13,18,21H,7-11H2,1-2H3/b4-3-/t13-,18+,19?/m1/s1
InChIKeyUNBWCIMCWLHMCP-XTCMOWBUSA-N
XLogP1.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3-hydroxy-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl)butane-2,3-dione
CID 123191192
(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol
CID 91355951
methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
CID 23424175
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
CID 22826316
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one?
The IUPAC name of (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one (CID 144941783) is (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one?
The canonical SMILES for (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one is COc1ccc2c3c1O[C@@H](C(=O)/C=C\CO)C31CCN(C)[C@H](C2)C1.
What is the InChIKey of (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one?
The InChIKey is UNBWCIMCWLHMCP-XTCMOWBUSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20-8-7-19-11-13(20)10-12-5-6-15(23-2)17(16(12)19)24-18(19)14(22)4-3-9-21/h3-6,13,18,21H,7-11H2,1-2H3/b4-3-/t13-,18+,19?/m1/s1.
What are the key properties of (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one?
(Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-1-[(2R,10R)-5-methoxy-11-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]but-2-en-1-one is sourced from PubChem (CID 144941783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).