3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C29H26N2O — CID 66971958

IUPAC3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O/c32-28-27(21-20-22-12-10-11-19-26(22)30-28)31-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,27,31H,20-21H2,(H,30,32)
InChIKeyAZABSKULCQJFJO-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.52
Rot. Bonds5

About 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 66971958) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID66971958
Molecular FormulaC29H26N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O/c32-28-27(21-20-22-12-10-11-19-26(22)30-28)31-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,27,31H,20-21H2,(H,30,32)
InChIKeyAZABSKULCQJFJO-UHFFFAOYSA-N
XLogP5.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 66971958) is 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is AZABSKULCQJFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O/c32-28-27(21-20-22-12-10-11-19-26(22)30-28)31-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,27,31H,20-21H2,(H,30,32).
What are the key properties of 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 418.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 66971958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).