(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C26H26BrFN2O4 — CID 129138555

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H26BrFN2O4/c1-33-20-14-30-15-21-23(20)25(32)24(31)19(13-29-12-11-28)22(16-5-3-2-4-6-16)26(25,34-21)17-7-9-18(27)10-8-17/h2-10,14-15,19,22,24,29,31-32H,11-13H2,1H3/t19-,22-,24-,25+,26+/m1/s1
InChIKeyDXJBSZTYDFOBET-DMFZTQHLSA-N
MW529.41 g/mol
LogP3.66
Rot. Bonds7

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129138555) has the molecular formula C26H26BrFN2O4 and a molecular weight of 529.41 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-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-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID129138555
Molecular FormulaC26H26BrFN2O4
Molecular Weight529.41 g/mol
Exact Mass528.11
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H26BrFN2O4/c1-33-20-14-30-15-21-23(20)25(32)24(31)19(13-29-12-11-28)22(16-5-3-2-4-6-16)26(25,34-21)17-7-9-18(27)10-8-17/h2-10,14-15,19,22,24,29,31-32H,11-13H2,1H3/t19-,22-,24-,25+,26+/m1/s1
InChIKeyDXJBSZTYDFOBET-DMFZTQHLSA-N
XLogP3.66
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-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-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-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-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138555) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-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-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-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-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is DXJBSZTYDFOBET-DMFZTQHLSA-N. The full InChI is InChI=1S/C26H26BrFN2O4/c1-33-20-14-30-15-21-23(20)25(32)24(31)19(13-29-12-11-28)22(16-5-3-2-4-6-16)26(25,34-21)17-7-9-18(27)10-8-17/h2-10,14-15,19,22,24,29,31-32H,11-13H2,1H3/t19-,22-,24-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 529.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(2-fluoroethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129138555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).