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

C24H19ClN2O3 — CID 129138535

IUPAC4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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](CO)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O3/c25-19-11-21-22(27-13-19)23(29)18(14-28)10-20(16-4-2-1-3-5-16)24(23,30-21)17-8-6-15(12-26)7-9-17/h1-9,11,13,18,20,28-29H,10,14H2/t18-,20+,23-,24+/m1/s1
InChIKeyGCXMOFRWPJNHKN-ZOGBDMNLSA-N
MW418.88 g/mol
LogP3.88
Rot. Bonds3

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

4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129138535) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129138535
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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](CO)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O3/c25-19-11-21-22(27-13-19)23(29)18(14-28)10-20(16-4-2-1-3-5-16)24(23,30-21)17-8-6-15(12-26)7-9-17/h1-9,11,13,18,20,28-29H,10,14H2/t18-,20+,23-,24+/m1/s1
InChIKeyGCXMOFRWPJNHKN-ZOGBDMNLSA-N
XLogP3.88
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
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
4-[(2S,3R,4S,5S,6R)-4-[[tert-butyl(methyl)amino]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 129138598
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138609

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129138535) is 4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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](CO)C[C@H]3c2ccccc2)cc1.
What is the InChIKey of 4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is GCXMOFRWPJNHKN-ZOGBDMNLSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-19-11-21-22(27-13-19)23(29)18(14-28)10-20(16-4-2-1-3-5-16)24(23,30-21)17-8-6-15(12-26)7-9-17/h1-9,11,13,18,20,28-29H,10,14H2/t18-,20+,23-,24+/m1/s1.
What are the key properties of 4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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 418.88 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,5S,6R)-10-chloro-2-hydroxy-3-(hydroxymethyl)-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 129138535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).