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

C24H19ClN2O4 — CID 129139250

IUPAC4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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](O)[C@H](CO)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O4/c25-17-10-19-21(27-12-17)23(30)22(29)18(13-28)20(15-4-2-1-3-5-15)24(23,31-19)16-8-6-14(11-26)7-9-16/h1-10,12,18,20,22,28-30H,13H2/t18-,20-,22-,23+,24+/m1/s1
InChIKeyFXDLRRSTFWBPBL-GRAZHTGVSA-N
MW434.88 g/mol
LogP2.85
Rot. Bonds3

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

4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129139250) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129139250
Molecular FormulaC24H19ClN2O4
Molecular Weight434.88 g/mol
Exact Mass434.10
IUPAC Name4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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](O)[C@H](CO)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O4/c25-17-10-19-21(27-12-17)23(30)22(29)18(13-28)20(15-4-2-1-3-5-15)24(23,31-19)16-8-6-14(11-26)7-9-16/h1-10,12,18,20,22,28-30H,13H2/t18-,20-,22-,23+,24+/m1/s1
InChIKeyFXDLRRSTFWBPBL-GRAZHTGVSA-N
XLogP2.85
TPSA106.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129139250) is 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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](O)[C@H](CO)[C@H]3c2ccccc2)cc1.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is FXDLRRSTFWBPBL-GRAZHTGVSA-N. The full InChI is InChI=1S/C24H19ClN2O4/c25-17-10-19-21(27-12-17)23(30)22(29)18(13-28)20(15-4-2-1-3-5-15)24(23,31-19)16-8-6-14(11-26)7-9-16/h1-10,12,18,20,22,28-30H,13H2/t18-,20-,22-,23+,24+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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 434.88 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-4-(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 129139250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).