(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

C20H21ClN2O3 — CID 24985481

IUPAC(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
SMILESCCC1(OC)c2ccn3c(Cl)c(C)nc3c2O[C@H](c2ccccc2)C1O
InChIInChI=1S/C20H21ClN2O3/c1-4-20(25-3)14-10-11-23-18(21)12(2)22-19(23)16(14)26-15(17(20)24)13-8-6-5-7-9-13/h5-11,15,17,24H,4H2,1-3H3/t15-,17?,20?/m1/s1
InChIKeyHKJAKXHUEVWMGN-XRTORIHISA-N
MW372.85 g/mol
LogP4.04
Rot. Bonds3

About (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

(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 (PubChem CID 24985481) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24985481
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(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
SMILESCCC1(OC)c2ccn3c(Cl)c(C)nc3c2O[C@H](c2ccccc2)C1O
InChIInChI=1S/C20H21ClN2O3/c1-4-20(25-3)14-10-11-23-18(21)12(2)22-19(23)16(14)26-15(17(20)24)13-8-6-5-7-9-13/h5-11,15,17,24H,4H2,1-3H3/t15-,17?,20?/m1/s1
InChIKeyHKJAKXHUEVWMGN-XRTORIHISA-N
XLogP4.04
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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)-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
(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
(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
(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
[(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
(7S,8R,9R)-7-ethylsulfanyl-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 10150129
(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
[10-acetyl-2,3-dimethyl-9-phenyl-7-(1,1,2,2-tetradeuterio-2-methoxyethoxy)-8,9-dihydro-7H-imidazo[1,2-h][1,7]naphthyridin-8-yl] 2,2-dimethylpropanoate
CID 87757200
(7S,8R,9R)-7-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
CID 10194462
(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
(8R,9R)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
CID 58731364

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(OC)c2ccn3c(Cl)c(C)nc3c2O[C@H](c2ccccc2)C1O.
What is the InChIKey of (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?
The InChIKey is HKJAKXHUEVWMGN-XRTORIHISA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-4-20(25-3)14-10-11-23-18(21)12(2)22-19(23)16(14)26-15(17(20)24)13-8-6-5-7-9-13/h5-11,15,17,24H,4H2,1-3H3/t15-,17?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.85 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24985481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).