1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one

C17H24N2O — CID 162632577

IUPAC1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one
SMILESCN1CCC(N2CCCc3ccccc3C2)CCC1=O
InChIInChI=1S/C17H24N2O/c1-18-12-10-16(8-9-17(18)20)19-11-4-7-14-5-2-3-6-15(14)13-19/h2-3,5-6,16H,4,7-13H2,1H3
InChIKeyDVUXOTHMQRFBTD-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.45
Rot. Bonds1

About 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one

1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one (PubChem CID 162632577) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one.

Molecular Properties

Compound Name1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one
PubChem CID162632577
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one
SMILESCN1CCC(N2CCCc3ccccc3C2)CCC1=O
InChIInChI=1S/C17H24N2O/c1-18-12-10-16(8-9-17(18)20)19-11-4-7-14-5-2-3-6-15(14)13-19/h2-3,5-6,16H,4,7-13H2,1H3
InChIKeyDVUXOTHMQRFBTD-UHFFFAOYSA-N
XLogP2.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
CID 139043408
2-(1-phenylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 162625354
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one
CID 56859443
1-methyl-4-(1-methylpiperidin-4-yl)piperazin-2-one
CID 21050526
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
2-cyclopropyl-1,3-dihydroisoindole
CID 12953703
2-methyl-3,4,5,6,7,8-hexahydro-1H-2-benzazecine
CID 14903383
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
CID 157487706
(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 95866539
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one?
The IUPAC name of 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one (CID 162632577) is 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one.
What is the SMILES notation for 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one?
The canonical SMILES for 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one is CN1CCC(N2CCCc3ccccc3C2)CCC1=O.
What is the InChIKey of 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one?
The InChIKey is DVUXOTHMQRFBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-18-12-10-16(8-9-17(18)20)19-11-4-7-14-5-2-3-6-15(14)13-19/h2-3,5-6,16H,4,7-13H2,1H3.
What are the key properties of 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one?
1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one has a molecular weight of 272.39 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)azepan-2-one is sourced from PubChem (CID 162632577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).