2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one

C17H18N2O2 — CID 104526087

IUPAC2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCn1cccc1C(=O)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C17H18N2O2/c1-18-10-5-9-15(18)16(20)12-19-11-4-7-13-6-2-3-8-14(13)17(19)21/h2-3,5-6,8-10H,4,7,11-12H2,1H3
InChIKeyJAEPVTZDCSEWBC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104526087) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104526087
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCn1cccc1C(=O)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C17H18N2O2/c1-18-10-5-9-15(18)16(20)12-19-11-4-7-13-6-2-3-8-14(13)17(19)21/h2-3,5-6,8-10H,4,7,11-12H2,1H3
InChIKeyJAEPVTZDCSEWBC-UHFFFAOYSA-N
XLogP2.30
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 104526087) is 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one is Cn1cccc1C(=O)CN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is JAEPVTZDCSEWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18-10-5-9-15(18)16(20)12-19-11-4-7-13-6-2-3-8-14(13)17(19)21/h2-3,5-6,8-10H,4,7,11-12H2,1H3.
What are the key properties of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104526087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).