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

C19H21NO2 — CID 134949626

IUPAC(2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one
SMILESO=C1CC[C@@H](CCOCc2ccccc2)Nc2ccccc21
InChIInChI=1S/C19H21NO2/c21-19-11-10-16(20-18-9-5-4-8-17(18)19)12-13-22-14-15-6-2-1-3-7-15/h1-9,16,20H,10-14H2/t16-/m0/s1
InChIKeyMFOVJHHJTPXQHA-INIZCTEOSA-N
MW295.38 g/mol
LogP4.05
Rot. Bonds5

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

(2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one (PubChem CID 134949626) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one.

Molecular Properties

Compound Name(2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one
PubChem CID134949626
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one
SMILESO=C1CC[C@@H](CCOCc2ccccc2)Nc2ccccc21
InChIInChI=1S/C19H21NO2/c21-19-11-10-16(20-18-9-5-4-8-17(18)19)12-13-22-14-15-6-2-1-3-7-15/h1-9,16,20H,10-14H2/t16-/m0/s1
InChIKeyMFOVJHHJTPXQHA-INIZCTEOSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
(4R)-4-(2-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 132584785
(5R,6S)-5-methyl-6-(3-phenylmethoxypropyl)piperidin-2-one
CID 10923310
(3R)-3-(3-phenylmethoxypropyl)piperidin-2-one
CID 118421052
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
3-(3-phenylmethoxypropyl)oxolan-2-one
CID 177135266
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
2-cyclopent-2-en-1-ylethoxymethylbenzene
CID 86221506
2-cyclopropyl-N-(2-phenylmethoxyethyl)ethanamine
CID 130536828
4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 123315734
5-(3-phenylmethoxypropyl)piperidine-2,4-dione
CID 69075313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one?
The IUPAC name of (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one (CID 134949626) is (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one.
What is the SMILES notation for (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one?
The canonical SMILES for (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one is O=C1CC[C@@H](CCOCc2ccccc2)Nc2ccccc21.
What is the InChIKey of (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one?
The InChIKey is MFOVJHHJTPXQHA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19-11-10-16(20-18-9-5-4-8-17(18)19)12-13-22-14-15-6-2-1-3-7-15/h1-9,16,20H,10-14H2/t16-/m0/s1.
What are the key properties of (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one?
(2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one has a molecular weight of 295.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydro-1-benzazepin-5-one is sourced from PubChem (CID 134949626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).