3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C28H38N2O — CID 45480884

IUPAC3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(CN3CC4(C)CC3CC(C)(C)C4)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C28H38N2O/c1-27(2)14-23-15-28(3,18-27)19-30(23)16-22-12-21-10-11-29(4)17-25(24(21)13-26(22)31)20-8-6-5-7-9-20/h5-9,12-13,23,25,31H,10-11,14-19H2,1-4H3
InChIKeyIYQILANVZYXSBD-UHFFFAOYSA-N
MW418.63 g/mol
LogP5.41
Rot. Bonds3

About 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 45480884) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID45480884
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(CN3CC4(C)CC3CC(C)(C)C4)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C28H38N2O/c1-27(2)14-23-15-28(3,18-27)19-30(23)16-22-12-21-10-11-29(4)17-25(24(21)13-26(22)31)20-8-6-5-7-9-20/h5-9,12-13,23,25,31H,10-11,14-19H2,1-4H3
InChIKeyIYQILANVZYXSBD-UHFFFAOYSA-N
XLogP5.41
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 45480884) is 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(CN3CC4(C)CC3CC(C)(C)C4)c(O)cc2C(c2ccccc2)C1.
What is the InChIKey of 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is IYQILANVZYXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O/c1-27(2)14-23-15-28(3,18-27)19-30(23)16-22-12-21-10-11-29(4)17-25(24(21)13-26(22)31)20-8-6-5-7-9-20/h5-9,12-13,23,25,31H,10-11,14-19H2,1-4H3.
What are the key properties of 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 418.63 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 45480884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).