6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

C27H27BrN2O4 — CID 129180126

IUPAC6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1C1(O)C(CNC3COC3)CC(c3ccccc3)C1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H27BrN2O4/c1-32-23-13-29-14-24-25(23)26(31)19(12-30-21-15-33-16-21)11-22(17-5-3-2-4-6-17)27(26,34-24)18-7-9-20(28)10-8-18/h2-10,13-14,19,21-22,30-31H,11-12,15-16H2,1H3
InChIKeyRQOLFFBKQBRBNM-UHFFFAOYSA-N
MW523.43 g/mol
LogP4.12
Rot. Bonds6

About 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129180126) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

Compound Name6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129180126
Molecular FormulaC27H27BrN2O4
Molecular Weight523.43 g/mol
Exact Mass522.12
IUPAC Name6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1C1(O)C(CNC3COC3)CC(c3ccccc3)C1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H27BrN2O4/c1-32-23-13-29-14-24-25(23)26(31)19(12-30-21-15-33-16-21)11-22(17-5-3-2-4-6-17)27(26,34-24)18-7-9-20(28)10-8-18/h2-10,13-14,19,21-22,30-31H,11-12,15-16H2,1H3
InChIKeyRQOLFFBKQBRBNM-UHFFFAOYSA-N
XLogP4.12
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The IUPAC name of 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129180126) is 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.
What is the SMILES notation for 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The canonical SMILES for 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1cncc2c1C1(O)C(CNC3COC3)CC(c3ccccc3)C1(c1ccc(Br)cc1)O2.
What is the InChIKey of 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is RQOLFFBKQBRBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-32-23-13-29-14-24-25(23)26(31)19(12-30-21-15-33-16-21)11-22(17-5-3-2-4-6-17)27(26,34-24)18-7-9-20(28)10-8-18/h2-10,13-14,19,21-22,30-31H,11-12,15-16H2,1H3.
What are the key properties of 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 523.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129180126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).