4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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

C30H29F2N3O4 — CID 129139293

IUPAC4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H29F2N3O4/c1-38-23-16-34-17-24-26(23)29(37)27(36)22(18-35-13-11-28(31,32)12-14-35)25(20-5-3-2-4-6-20)30(29,39-24)21-9-7-19(15-33)8-10-21/h2-10,16-17,22,25,27,36-37H,11-14,18H2,1H3/t22-,25-,27-,29+,30+/m1/s1
InChIKeyYVQNZAIYYMNBEC-WEJAPBESSA-N
MW533.58 g/mol
LogP3.94
Rot. Bonds5

About 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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

4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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 (PubChem CID 129139293) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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
PubChem CID129139293
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Name4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H29F2N3O4/c1-38-23-16-34-17-24-26(23)29(37)27(36)22(18-35-13-11-28(31,32)12-14-35)25(20-5-3-2-4-6-20)30(29,39-24)21-9-7-19(15-33)8-10-21/h2-10,16-17,22,25,27,36-37H,11-14,18H2,1H3/t22-,25-,27-,29+,30+/m1/s1
InChIKeyYVQNZAIYYMNBEC-WEJAPBESSA-N
XLogP3.94
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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 129139293) is 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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 is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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?
The InChIKey is YVQNZAIYYMNBEC-WEJAPBESSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-38-23-16-34-17-24-26(23)29(37)27(36)22(18-35-13-11-28(31,32)12-14-35)25(20-5-3-2-4-6-20)30(29,39-24)21-9-7-19(15-33)8-10-21/h2-10,16-17,22,25,27,36-37H,11-14,18H2,1H3/t22-,25-,27-,29+,30+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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?
4-[(2S,3R,4S,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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 has a molecular weight of 533.58 g/mol, XLogP of 3.94, 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,5S,6R)-4-[(4,4-difluoropiperidin-1-yl)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 is sourced from PubChem (CID 129139293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).