4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

C23H17ClN2O3 — CID 129139164

IUPAC4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESN#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O3/c24-17-10-19-21(26-13-17)22(28)20(27)11-18(15-4-2-1-3-5-15)23(22,29-19)16-8-6-14(12-25)7-9-16/h1-10,13,18,20,27-28H,11H2/t18-,20+,22+,23-/m0/s1
InChIKeyWROYRSLZTJVSEE-WJFJTQNHSA-N
MW404.85 g/mol
LogP3.63
Rot. Bonds2

About 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129139164) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129139164
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESN#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O3/c24-17-10-19-21(26-13-17)22(28)20(27)11-18(15-4-2-1-3-5-15)23(22,29-19)16-8-6-14(12-25)7-9-16/h1-10,13,18,20,27-28H,11H2/t18-,20+,22+,23-/m0/s1
InChIKeyWROYRSLZTJVSEE-WJFJTQNHSA-N
XLogP3.63
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138414
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138416
4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138420
(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138428
4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 129138461
(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
CID 129138463
4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138476
4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138478
4-[(2S,3R,4S,5S,6R)-4-[(tert-butylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138480
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138483
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138552
4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138597

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129139164) is 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1.
What is the InChIKey of 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is WROYRSLZTJVSEE-WJFJTQNHSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c24-17-10-19-21(26-13-17)22(28)20(27)11-18(15-4-2-1-3-5-15)23(22,29-19)16-8-6-14(12-25)7-9-16/h1-10,13,18,20,27-28H,11H2/t18-,20+,22+,23-/m0/s1.
What are the key properties of 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile has a molecular weight of 404.85 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is sourced from PubChem (CID 129139164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).