(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

C25H24BrClN2O4 — CID 129138808

IUPAC(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H24BrClN2O4/c1-32-23-22-19(11-20(27)29-23)33-25(15-7-9-16(26)10-8-15)21(14-5-3-2-4-6-14)17(13-30)18(12-28)24(22,25)31/h2-11,17-18,21,30-31H,12-13,28H2,1H3/t17-,18-,21+,24+,25-/m0/s1
InChIKeyWPOLDUJCXJEWCG-UVDXPZGVSA-N
MW531.83 g/mol
LogP3.96
Rot. Bonds5

About (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129138808) has the molecular formula C25H24BrClN2O4 and a molecular weight of 531.83 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129138808
Molecular FormulaC25H24BrClN2O4
Molecular Weight531.83 g/mol
Exact Mass530.06
IUPAC Name(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H24BrClN2O4/c1-32-23-22-19(11-20(27)29-23)33-25(15-7-9-16(26)10-8-15)21(14-5-3-2-4-6-14)17(13-30)18(12-28)24(22,25)31/h2-11,17-18,21,30-31H,12-13,28H2,1H3/t17-,18-,21+,24+,25-/m0/s1
InChIKeyWPOLDUJCXJEWCG-UVDXPZGVSA-N
XLogP3.96
TPSA97.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.83
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 129138601
(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 129138871
(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 129139069
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
CID 129138441
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138885
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)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 129139092
methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
CID 129150615
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129138436
[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 129138507
4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(3,3-difluoroazetidin-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 129138536
(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
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 129138558

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129138808) is (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is WPOLDUJCXJEWCG-UVDXPZGVSA-N. The full InChI is InChI=1S/C25H24BrClN2O4/c1-32-23-22-19(11-20(27)29-23)33-25(15-7-9-16(26)10-8-15)21(14-5-3-2-4-6-14)17(13-30)18(12-28)24(22,25)31/h2-11,17-18,21,30-31H,12-13,28H2,1H3/t17-,18-,21+,24+,25-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 531.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129138808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).