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

C24H20ClN3O2 — CID 129139138

IUPAC4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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](CN)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H20ClN3O2/c25-19-11-21-22(28-14-19)23(29)18(13-27)10-20(16-4-2-1-3-5-16)24(23,30-21)17-8-6-15(12-26)7-9-17/h1-9,11,14,18,20,29H,10,13,27H2/t18-,20+,23-,24+/m1/s1
InChIKeyHPPZNFZYDKIOAW-ZOGBDMNLSA-N
MW417.90 g/mol
LogP3.84
Rot. Bonds3

About 4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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)-3-(aminomethyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129139138) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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)-3-(aminomethyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129139138
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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](CN)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H20ClN3O2/c25-19-11-21-22(28-14-19)23(29)18(13-27)10-20(16-4-2-1-3-5-16)24(23,30-21)17-8-6-15(12-26)7-9-17/h1-9,11,14,18,20,29H,10,13,27H2/t18-,20+,23-,24+/m1/s1
InChIKeyHPPZNFZYDKIOAW-ZOGBDMNLSA-N
XLogP3.84
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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)-3-(aminomethyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129139138) is 4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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)-3-(aminomethyl)-10-chloro-2-hydroxy-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)-3-(aminomethyl)-10-chloro-2-hydroxy-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](CN)C[C@H]3c2ccccc2)cc1.
What is the InChIKey of 4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is HPPZNFZYDKIOAW-ZOGBDMNLSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-19-11-21-22(28-14-19)23(29)18(13-27)10-20(16-4-2-1-3-5-16)24(23,30-21)17-8-6-15(12-26)7-9-17/h1-9,11,14,18,20,29H,10,13,27H2/t18-,20+,23-,24+/m1/s1.
What are the key properties of 4-[(2R,3R,5S,6R)-3-(aminomethyl)-10-chloro-2-hydroxy-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)-3-(aminomethyl)-10-chloro-2-hydroxy-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 417.90 g/mol, XLogP of 3.84, 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)-3-(aminomethyl)-10-chloro-2-hydroxy-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 129139138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).