3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid

C16H15NO4 — CID 104525089

IUPAC3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCCc2ccccc2C1=O
InChIInChI=1S/C16H15NO4/c18-15-13-6-2-1-4-11(13)5-3-8-17(15)10-12-7-9-21-14(12)16(19)20/h1-2,4,6-7,9H,3,5,8,10H2,(H,19,20)
InChIKeyIRHLJLJFJFNBON-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.57
Rot. Bonds3

About 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid

3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 104525089) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid
PubChem CID104525089
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCCc2ccccc2C1=O
InChIInChI=1S/C16H15NO4/c18-15-13-6-2-1-4-11(13)5-3-8-17(15)10-12-7-9-21-14(12)16(19)20/h1-2,4,6-7,9H,3,5,8,10H2,(H,19,20)
InChIKeyIRHLJLJFJFNBON-UHFFFAOYSA-N
XLogP2.57
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid
CID 146136660
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
3-[(2,6-dioxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43447565
2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 105409234
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61345549
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155

Frequently Asked Questions

What is the IUPAC name of 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid (CID 104525089) is 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CN1CCCc2ccccc2C1=O.
What is the InChIKey of 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is IRHLJLJFJFNBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-15-13-6-2-1-4-11(13)5-3-8-17(15)10-12-7-9-21-14(12)16(19)20/h1-2,4,6-7,9H,3,5,8,10H2,(H,19,20).
What are the key properties of 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid?
3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 104525089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).