1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone

C16H23N3O2 — CID 166289173

IUPAC1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone
SMILESNC1CN(C(=O)C[C@@H]2CNC[C@H]2O)CCc2ccccc21
InChIInChI=1S/C16H23N3O2/c17-14-10-19(6-5-11-3-1-2-4-13(11)14)16(21)7-12-8-18-9-15(12)20/h1-4,12,14-15,18,20H,5-10,17H2/t12-,14?,15-/m1/s1
InChIKeyNIMUQGXNOFQVGQ-SULGFLJSSA-N
MW289.38 g/mol
LogP0.04
Rot. Bonds2

About 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone

1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone (PubChem CID 166289173) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone
PubChem CID166289173
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone
SMILESNC1CN(C(=O)C[C@@H]2CNC[C@H]2O)CCc2ccccc21
InChIInChI=1S/C16H23N3O2/c17-14-10-19(6-5-11-3-1-2-4-13(11)14)16(21)7-12-8-18-9-15(12)20/h1-4,12,14-15,18,20H,5-10,17H2/t12-,14?,15-/m1/s1
InChIKeyNIMUQGXNOFQVGQ-SULGFLJSSA-N
XLogP0.04
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
CID 166288104
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 119411829
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120943234
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 949223
(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]acetamide
CID 91590285
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564
1-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]piperidine-4-carboxylic acid
CID 124702036

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone?
The IUPAC name of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone (CID 166289173) is 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone is NC1CN(C(=O)C[C@@H]2CNC[C@H]2O)CCc2ccccc21.
What is the InChIKey of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone?
The InChIKey is NIMUQGXNOFQVGQ-SULGFLJSSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-14-10-19(6-5-11-3-1-2-4-13(11)14)16(21)7-12-8-18-9-15(12)20/h1-4,12,14-15,18,20H,5-10,17H2/t12-,14?,15-/m1/s1.
What are the key properties of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone?
1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone has a molecular weight of 289.38 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]ethanone is sourced from PubChem (CID 166289173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).