2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid

C16H21NO3 — CID 163747765

IUPAC2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid
SMILESCC(C)C1(C(C)C(=O)O)CC(=O)Nc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-10(2)16(11(3)15(19)20)8-12-6-4-5-7-13(12)17-14(18)9-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLNIOZOVHIFDBRP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.93
Rot. Bonds3

About 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid

2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid (PubChem CID 163747765) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid
PubChem CID163747765
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid
SMILESCC(C)C1(C(C)C(=O)O)CC(=O)Nc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-10(2)16(11(3)15(19)20)8-12-6-4-5-7-13(12)17-14(18)9-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLNIOZOVHIFDBRP-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;1,3-dihydroindol-2-one
CID 158067424
1,3-dihydroindol-2-one;2-hydroxybutanedioic acid
CID 66903255
2-(2-propan-2-yl-1,3-dihydroindol-2-yl)acetic acid
CID 20766235
4-iodo-4-methyl-3,5-dihydro-1H-1-benzazepin-2-one
CID 143253588
1,3-dihydroindol-2-one;ethane
CID 54350510
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 19820541
3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
(2R)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438819
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818
2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 116918199
1,3-dihydroindol-2-one;sulfamide
CID 160648154

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid?
The IUPAC name of 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid (CID 163747765) is 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid.
What is the SMILES notation for 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid?
The canonical SMILES for 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid is CC(C)C1(C(C)C(=O)O)CC(=O)Nc2ccccc2C1.
What is the InChIKey of 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid?
The InChIKey is LNIOZOVHIFDBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)16(11(3)15(19)20)8-12-6-4-5-7-13(12)17-14(18)9-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid?
2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-4-propan-2-yl-3,5-dihydro-1H-1-benzazepin-4-yl)propanoic acid is sourced from PubChem (CID 163747765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).