(1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C23H24N2O3 — CID 98192764

IUPAC(1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN(C)c1ccc(/C=C/C(O)=C2/C(=O)N[C@@]3(C)C[C@H]2c2ccccc2O3)cc1
InChIInChI=1S/C23H24N2O3/c1-23-14-18(17-6-4-5-7-20(17)28-23)21(22(27)24-23)19(26)13-10-15-8-11-16(12-9-15)25(2)3/h4-13,18,26H,14H2,1-3H3,(H,24,27)/b13-10+,21-19-/t18-,23+/m0/s1
InChIKeyLWIRVQAYQOXBEA-LLIPNOFHSA-N
MW376.46 g/mol
LogP3.99
Rot. Bonds3

About (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 98192764) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID98192764
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN(C)c1ccc(/C=C/C(O)=C2/C(=O)N[C@@]3(C)C[C@H]2c2ccccc2O3)cc1
InChIInChI=1S/C23H24N2O3/c1-23-14-18(17-6-4-5-7-20(17)28-23)21(22(27)24-23)19(26)13-10-15-8-11-16(12-9-15)25(2)3/h4-13,18,26H,14H2,1-3H3,(H,24,27)/b13-10+,21-19-/t18-,23+/m0/s1
InChIKeyLWIRVQAYQOXBEA-LLIPNOFHSA-N
XLogP3.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98668327
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 98217711
(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475
(1S,9S,12Z)-12-(1-hydroxyethylidene)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 54717265
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one
CID 23460816
(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile
CID 767325
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 54735530
bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanol
CID 15868831
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-diphenylmethanol
CID 11036914

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 98192764) is (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CN(C)c1ccc(/C=C/C(O)=C2/C(=O)N[C@@]3(C)C[C@H]2c2ccccc2O3)cc1.
What is the InChIKey of (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is LWIRVQAYQOXBEA-LLIPNOFHSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-23-14-18(17-6-4-5-7-20(17)28-23)21(22(27)24-23)19(26)13-10-15-8-11-16(12-9-15)25(2)3/h4-13,18,26H,14H2,1-3H3,(H,24,27)/b13-10+,21-19-/t18-,23+/m0/s1.
What are the key properties of (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 376.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 98192764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).