(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one

C27H25BrN2O7S — CID 129138887

About (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one

(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one (PubChem CID 129138887) has the molecular formula C27H25BrN2O7S and a molecular weight of 601.48 g/mol. Its IUPAC name is (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one.

Molecular Properties

• Compound Name: (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one
• PubChem CID: 129138887
• Molecular Formula: C27H25BrN2O7S
• Molecular Weight: 601.48 g/mol
• Exact Mass: 600.06
• IUPAC Name: (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one
• SMILES: COc1cncc2c1[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C27H25BrN2O7S/c1-35-20-15-29-16-21-23(20)26(32)24(38(33,34)30-11-13-36-14-12-30)22(17-5-3-2-4-6-17)27(37-21,25(26)31)18-7-9-19(28)10-8-18/h2-10,15-16,22,24,32H,11-14H2,1H3/t22-,24+,26+,27?/m1/s1
• InChIKey: CFGWTAMYDVHQLP-SZBQNSSFSA-N
• XLogP: 2.73
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one?

The IUPAC name of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one (CID 129138887) is (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one.

What is the SMILES notation for (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one?

The canonical SMILES for (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one is COc1cncc2c1[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)N1CCOCC1.

What is the InChIKey of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one?

The InChIKey is CFGWTAMYDVHQLP-SZBQNSSFSA-N. The full InChI is InChI=1S/C27H25BrN2O7S/c1-35-20-15-29-16-21-23(20)26(32)24(38(33,34)30-11-13-36-14-12-30)22(17-5-3-2-4-6-17)27(37-21,25(26)31)18-7-9-19(28)10-8-18/h2-10,15-16,22,24,32H,11-14H2,1H3/t22-,24+,26+,27?/m1/s1.

What are the key properties of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one?

(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one has a molecular weight of 601.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one is sourced from PubChem (CID 129138887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).