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

C38H28ClF2N3O4 — CID 162572436

IUPAC4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@@H](CC3=c4cc5ccccc5nc4=CC(F)(F)C3)[C@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C38H28ClF2N3O4/c1-47-35-33-30(17-31(39)44-35)48-38(25-13-11-21(20-42)12-14-25)32(22-7-3-2-4-8-22)27(34(45)37(33,38)46)16-24-18-36(40,41)19-29-26(24)15-23-9-5-6-10-28(23)43-29/h2-15,17,19,27,32,34,45-46H,16,18H2,1H3/t27-,32-,34+,37-,38-/m0/s1
InChIKeyHNXLYUPNIUBYHO-FZWPJUAPSA-N
MW664.11 g/mol
LogP5.47
Rot. Bonds5

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

4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 162572436) has the molecular formula C38H28ClF2N3O4 and a molecular weight of 664.11 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID162572436
Molecular FormulaC38H28ClF2N3O4
Molecular Weight664.11 g/mol
Exact Mass663.17
IUPAC Name4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@@H](CC3=c4cc5ccccc5nc4=CC(F)(F)C3)[C@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C38H28ClF2N3O4/c1-47-35-33-30(17-31(39)44-35)48-38(25-13-11-21(20-42)12-14-25)32(22-7-3-2-4-8-22)27(34(45)37(33,38)46)16-24-18-36(40,41)19-29-26(24)15-23-9-5-6-10-28(23)43-29/h2-15,17,19,27,32,34,45-46H,16,18H2,1H3/t27-,32-,34+,37-,38-/m0/s1
InChIKeyHNXLYUPNIUBYHO-FZWPJUAPSA-N
XLogP5.47
TPSA108.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.11
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129139117
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);methane
CID 161175271
10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129139317
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138801
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-4-[(methoxyamino)methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272662
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
CID 129138743
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
CID 163826710
(2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
CID 129138848
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138500
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine
CID 145318885
10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138714
4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)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 129138691

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 162572436) is 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@@H](CC3=c4cc5ccccc5nc4=CC(F)(F)C3)[C@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is HNXLYUPNIUBYHO-FZWPJUAPSA-N. The full InChI is InChI=1S/C38H28ClF2N3O4/c1-47-35-33-30(17-31(39)44-35)48-38(25-13-11-21(20-42)12-14-25)32(22-7-3-2-4-8-22)27(34(45)37(33,38)46)16-24-18-36(40,41)19-29-26(24)15-23-9-5-6-10-28(23)43-29/h2-15,17,19,27,32,34,45-46H,16,18H2,1H3/t27-,32-,34+,37-,38-/m0/s1.
What are the key properties of 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 664.11 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5R,6R)-10-chloro-4-[(3,3-difluoro-2H-acridin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 162572436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).