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

C27H25BrN2O5 — CID 129139196

About 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

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 (PubChem CID 129139196) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129139196
• Molecular Formula: C27H25BrN2O5
• Molecular Weight: 537.41 g/mol
• Exact Mass: 536.09
• IUPAC Name: 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
• SMILES: COc1cncc2c1C1(O)C(O)C(C(=O)NC3CC3)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C27H25BrN2O5/c1-34-19-13-29-14-20-23(19)26(33)24(31)21(25(32)30-18-11-12-18)22(15-5-3-2-4-6-15)27(26,35-20)16-7-9-17(28)10-8-16/h2-10,13-14,18,21-22,24,31,33H,11-12H2,1H3,(H,30,32)
• InChIKey: MPMTZJSTBBAJDW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cncc2c1C1(O)C(O)C(C(=O)NC3CC3)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of 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?

The InChIKey is MPMTZJSTBBAJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-34-19-13-29-14-20-23(19)26(33)24(31)21(25(32)30-18-11-12-18)22(15-5-3-2-4-6-15)27(26,35-20)16-7-9-17(28)10-8-16/h2-10,13-14,18,21-22,24,31,33H,11-12H2,1H3,(H,30,32).

What are the key properties of 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?

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 has a molecular weight of 537.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 129139196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).