(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

C21H22N2O3 — CID 24984632

IUPAC(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESC=CC1(OC)c2ccn3c(C)c(C)nc3c2O[C@H](c2ccccc2)C1O
InChIInChI=1S/C21H22N2O3/c1-5-21(25-4)16-11-12-23-14(3)13(2)22-20(23)18(16)26-17(19(21)24)15-9-7-6-8-10-15/h5-12,17,19,24H,1H2,2-4H3/t17-,19?,21?/m1/s1
InChIKeyLJUCOCPFCLNZMC-FQVISZRSSA-N
MW350.42 g/mol
LogP3.47
Rot. Bonds3

About (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (PubChem CID 24984632) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.

Molecular Properties

Compound Name(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
PubChem CID24984632
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESC=CC1(OC)c2ccn3c(C)c(C)nc3c2O[C@H](c2ccccc2)C1O
InChIInChI=1S/C21H22N2O3/c1-5-21(25-4)16-11-12-23-14(3)13(2)22-20(23)18(16)26-17(19(21)24)15-9-7-6-8-10-15/h5-12,17,19,24H,1H2,2-4H3/t17-,19?,21?/m1/s1
InChIKeyLJUCOCPFCLNZMC-FQVISZRSSA-N
XLogP3.47
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol with MolForge

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Related Compounds

(12R)-5-chloro-10-ethenyl-10-methoxy-4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24985654
(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24984321
(12R)-5-chloro-10-ethyl-10-methoxy-4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24985481
(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 24986146
[(10S,11R,12R)-10-cyclopropyl-10-hydroxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2,2-dimethylpropanoate
CID 69164745
(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
CID 20825993
(7S,8R,9R)-7-methoxy-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 10215154
ethane;2,3,7,7,8,8-hexamethyl-9-phenyl-9,10-dihydroimidazo[1,2-h][1,7]naphthyridine
CID 90960718
(8R,9R)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
CID 58731364
(7R,8R,9R)-2,3-dimethyl-9-phenyl-7-(trifluoromethoxy)-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 139935408
(7S,8R,9R)-2,3-dimethyl-7-(2-methylsulfanylethoxy)-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 10237405
[(7R,8R,9R)-7-methoxy-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-yl] methyl carbonate
CID 10193995

Frequently Asked Questions

What is the IUPAC name of (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The IUPAC name of (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (CID 24984632) is (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.
What is the SMILES notation for (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The canonical SMILES for (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is C=CC1(OC)c2ccn3c(C)c(C)nc3c2O[C@H](c2ccccc2)C1O.
What is the InChIKey of (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The InChIKey is LJUCOCPFCLNZMC-FQVISZRSSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-5-21(25-4)16-11-12-23-14(3)13(2)22-20(23)18(16)26-17(19(21)24)15-9-7-6-8-10-15/h5-12,17,19,24H,1H2,2-4H3/t17-,19?,21?/m1/s1.
What are the key properties of (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
(12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol has a molecular weight of 350.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-10-ethenyl-10-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is sourced from PubChem (CID 24984632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).