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

C26H24BrFN2O5 — CID 129138508

IUPAC(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H24BrFN2O5/c1-34-18-13-29-14-19-22(18)25(33)23(31)20(24(32)30-12-11-28)21(15-5-3-2-4-6-15)26(25,35-19)16-7-9-17(27)10-8-16/h2-10,13-14,20-21,23,31,33H,11-12H2,1H3,(H,30,32)/t20-,21-,23-,25+,26+/m1/s1
InChIKeyZKFAEDZSCCPLTQ-VRFYTPIESA-N
MW543.39 g/mol
LogP3.19
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138508) has the molecular formula C26H24BrFN2O5 and a molecular weight of 543.39 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129138508
Molecular FormulaC26H24BrFN2O5
Molecular Weight543.39 g/mol
Exact Mass542.09
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H24BrFN2O5/c1-34-18-13-29-14-19-22(18)25(33)23(31)20(24(32)30-12-11-28)21(15-5-3-2-4-6-15)26(25,35-19)16-7-9-17(27)10-8-16/h2-10,13-14,20-21,23,31,33H,11-12H2,1H3,(H,30,32)/t20-,21-,23-,25+,26+/m1/s1
InChIKeyZKFAEDZSCCPLTQ-VRFYTPIESA-N
XLogP3.19
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-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 129138508) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is ZKFAEDZSCCPLTQ-VRFYTPIESA-N. The full InChI is InChI=1S/C26H24BrFN2O5/c1-34-18-13-29-14-19-22(18)25(33)23(31)20(24(32)30-12-11-28)21(15-5-3-2-4-6-15)26(25,35-19)16-7-9-17(27)10-8-16/h2-10,13-14,20-21,23,31,33H,11-12H2,1H3,(H,30,32)/t20-,21-,23-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 543.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).