2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid

C22H25N3O4 — CID 11794997

IUPAC2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(C(=O)O)CCc3ccccc32)c1
InChIInChI=1S/C22H25N3O4/c1-14(2)23-22(29)24-17-8-5-6-15(12-17)13-25-19-9-4-3-7-16(19)10-11-18(20(25)26)21(27)28/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,27,28)(H2,23,24,29)
InChIKeyUCUMUFWYFWFQBQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.40
Rot. Bonds5

About 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid

2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid (PubChem CID 11794997) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
PubChem CID11794997
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(C(=O)O)CCc3ccccc32)c1
InChIInChI=1S/C22H25N3O4/c1-14(2)23-22(29)24-17-8-5-6-15(12-17)13-25-19-9-4-3-7-16(19)10-11-18(20(25)26)21(27)28/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,27,28)(H2,23,24,29)
InChIKeyUCUMUFWYFWFQBQ-UHFFFAOYSA-N
XLogP3.40
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
The IUPAC name of 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid (CID 11794997) is 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(C(=O)O)CCc3ccccc32)c1.
What is the InChIKey of 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
The InChIKey is UCUMUFWYFWFQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(2)23-22(29)24-17-8-5-6-15(12-17)13-25-19-9-4-3-7-16(19)10-11-18(20(25)26)21(27)28/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,27,28)(H2,23,24,29).
What are the key properties of 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid?
2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepine-3-carboxylic acid is sourced from PubChem (CID 11794997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).