2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one

C16H22N2O — CID 104525998

IUPAC2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CC1CCCNC1
InChIInChI=1S/C16H22N2O/c19-16-15-8-2-1-6-14(15)7-4-10-18(16)12-13-5-3-9-17-11-13/h1-2,6,8,13,17H,3-5,7,9-12H2
InChIKeyVALUQVNGBINDBQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.07
Rot. Bonds2

About 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one

2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525998) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525998
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CC1CCCNC1
InChIInChI=1S/C16H22N2O/c19-16-15-8-2-1-6-14(15)7-4-10-18(16)12-13-5-3-9-17-11-13/h1-2,6,8,13,17H,3-5,7,9-12H2
InChIKeyVALUQVNGBINDBQ-UHFFFAOYSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
CID 43123761
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
3-[[(3R)-piperidin-3-yl]methyl]-1,4-dihydroquinazolin-2-one
CID 97169092
1-[2-[(3S)-piperidin-3-yl]ethyl]-3,4-dihydro-2H-quinoline
CID 86323488
6-(piperidin-3-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 19803711
2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526005
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 24703662
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422832
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408753

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525998) is 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CC1CCCNC1.
What is the InChIKey of 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is VALUQVNGBINDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16-15-8-2-1-6-14(15)7-4-10-18(16)12-13-5-3-9-17-11-13/h1-2,6,8,13,17H,3-5,7,9-12H2.
What are the key properties of 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 258.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).