6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C27H24BrF3N2O5 — CID 129139513

IUPAC6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)N(C)CC(F)(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H24BrF3N2O5/c1-33(14-25(29,30)31)24(35)20-21(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(36,23(20)34)22-18(37-2)12-32-13-19(22)38-27/h3-13,20-21,23,34,36H,14H2,1-2H3
InChIKeyDCUJXMYDQTZSLP-UHFFFAOYSA-N
MW593.40 g/mol
LogP4.12
Rot. Bonds5

About 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129139513) has the molecular formula C27H24BrF3N2O5 and a molecular weight of 593.40 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129139513
Molecular FormulaC27H24BrF3N2O5
Molecular Weight593.40 g/mol
Exact Mass592.08
IUPAC Name6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)N(C)CC(F)(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H24BrF3N2O5/c1-33(14-25(29,30)31)24(35)20-21(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(36,23(20)34)22-18(37-2)12-32-13-19(22)38-27/h3-13,20-21,23,34,36H,14H2,1-2H3
InChIKeyDCUJXMYDQTZSLP-UHFFFAOYSA-N
XLogP4.12
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Related Compounds

6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138439
methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
CID 155631821
azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
CID 129180045
6-(4-bromophenyl)-N-cyclopropyl-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
CID 129139196
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-(2-methoxyethyl)-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol);4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 158046307
6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129139457
[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate
CID 146546631
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129138828
methyl (2R,3S,4R,5S,6R)-6-(4-bromophenyl)-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
CID 155631828
4-[(2S,3R,4S,5S)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 146426751
(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129180089
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
CID 159391784

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129139513) is 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1C1(O)C(O)C(C(=O)N(C)CC(F)(F)F)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.
What is the InChIKey of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is DCUJXMYDQTZSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3N2O5/c1-33(14-25(29,30)31)24(35)20-21(15-6-4-3-5-7-15)27(16-8-10-17(28)11-9-16)26(36,23(20)34)22-18(37-2)12-32-13-19(22)38-27/h3-13,20-21,23,34,36H,14H2,1-2H3.
What are the key properties of 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 593.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129139513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).