2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide

C15H16N2O2 — CID 104526742

IUPAC2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C15H16N2O2/c1-2-9-16-14(18)11-17-10-5-7-12-6-3-4-8-13(12)15(17)19/h1,3-4,6,8H,5,7,9-11H2,(H,16,18)
InChIKeyAUTXXZGNFRSNNT-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.82
Rot. Bonds3

About 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide

2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide (PubChem CID 104526742) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
PubChem CID104526742
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C15H16N2O2/c1-2-9-16-14(18)11-17-10-5-7-12-6-3-4-8-13(12)15(17)19/h1,3-4,6,8H,5,7,9-11H2,(H,16,18)
InChIKeyAUTXXZGNFRSNNT-UHFFFAOYSA-N
XLogP0.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 104501238
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
CID 78946000
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526087
2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103072998
2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422900
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide (CID 104526742) is 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide?
The InChIKey is AUTXXZGNFRSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-9-16-14(18)11-17-10-5-7-12-6-3-4-8-13(12)15(17)19/h1,3-4,6,8H,5,7,9-11H2,(H,16,18).
What are the key properties of 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide?
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide has a molecular weight of 256.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 104526742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).