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

C27H26BrFN2O5 — CID 129138861

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138861) has the molecular formula C27H26BrFN2O5 and a molecular weight of 557.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
• PubChem CID: 129138861
• Molecular Formula: C27H26BrFN2O5
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.10
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)CCF)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C27H26BrFN2O5/c1-31(13-12-29)25(33)21-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(34,24(21)32)23-19(35-2)14-30-15-20(23)36-27/h3-11,14-15,21-22,24,32,34H,12-13H2,1-2H3/t21-,22-,24-,26+,27+/m1/s1
• InChIKey: WZNYWUGOPRZZLI-PXIJUOARSA-N
• XLogP: 3.53
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-N-methyl-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-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138861) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-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-N-methyl-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)N(C)CCF)[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-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?

The InChIKey is WZNYWUGOPRZZLI-PXIJUOARSA-N. The full InChI is InChI=1S/C27H26BrFN2O5/c1-31(13-12-29)25(33)21-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(34,24(21)32)23-19(35-2)14-30-15-20(23)36-27/h3-11,14-15,21-22,24,32,34H,12-13H2,1-2H3/t21-,22-,24-,26+,27+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-N-(2-fluoroethyl)-2,3-dihydroxy-12-methoxy-N-methyl-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-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 557.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 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-N-methyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).