(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C30H31F2N5O5 — CID 163272642

IUPAC(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(N=[N+]=[N-])cc1)O2
InChIInChI=1S/C30H31F2N5O5/c1-40-23-16-22-25(27(34-23)41-2)29(39)26(38)21(17-37-14-12-28(31,32)13-15-37)24(18-6-4-3-5-7-18)30(29,42-22)19-8-10-20(11-9-19)35-36-33/h3-11,16,21,24,26,38-39H,12-15,17H2,1-2H3/t21-,24-,26-,29+,30+/m1/s1
InChIKeyJCCCAQOICGCBNA-JAQSATLNSA-N
MW579.60 g/mol
LogP5.02
Rot. Bonds7

About (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 163272642) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID163272642
Molecular FormulaC30H31F2N5O5
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(N=[N+]=[N-])cc1)O2
InChIInChI=1S/C30H31F2N5O5/c1-40-23-16-22-25(27(34-23)41-2)29(39)26(38)21(17-37-14-12-28(31,32)13-15-37)24(18-6-4-3-5-7-18)30(29,42-22)19-8-10-20(11-9-19)35-36-33/h3-11,16,21,24,26,38-39H,12-15,17H2,1-2H3/t21-,24-,26-,29+,30+/m1/s1
InChIKeyJCCCAQOICGCBNA-JAQSATLNSA-N
XLogP5.02
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 163272642) is (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(N=[N+]=[N-])cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is JCCCAQOICGCBNA-JAQSATLNSA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-40-23-16-22-25(27(34-23)41-2)29(39)26(38)21(17-37-14-12-28(31,32)13-15-37)24(18-6-4-3-5-7-18)30(29,42-22)19-8-10-20(11-9-19)35-36-33/h3-11,16,21,24,26,38-39H,12-15,17H2,1-2H3/t21-,24-,26-,29+,30+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 579.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 163272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).