7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H28N2O — CID 114752371

IUPAC7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCCCCC(NC)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C18H28N2O/c1-3-4-5-6-9-16(19-2)15-11-12-17-14(13-15)8-7-10-18(21)20-17/h11-13,16,19H,3-10H2,1-2H3,(H,20,21)
InChIKeyFSAFKLGYGIZYGL-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.19
Rot. Bonds7

About 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 114752371) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID114752371
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCCCCC(NC)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C18H28N2O/c1-3-4-5-6-9-16(19-2)15-11-12-17-14(13-15)8-7-10-18(21)20-17/h11-13,16,19H,3-10H2,1-2H3,(H,20,21)
InChIKeyFSAFKLGYGIZYGL-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(methylamino)pentyl]-3,4-dihydro-1H-quinolin-2-one
CID 43483892
6-[1-(propylamino)hexyl]-3,4-dihydro-1H-quinolin-2-one
CID 43496187
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one
CID 116831398
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368
5-[4-hydroxy-1-(methylamino)butyl]-1,3-dihydroindol-2-one
CID 116952949
5-[4-amino-1-(methylamino)butyl]-1,3-dihydroindol-2-one
CID 116949295
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
6-[1-(ethylamino)butyl]-3,4-dihydro-1H-quinolin-2-one
CID 43490895
6-[2-cyclobutyl-1-(methylamino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 103162813
1-methyl-6-[1-(methylamino)heptyl]-3,4-dihydroquinolin-2-one
CID 114752545

Frequently Asked Questions

What is the IUPAC name of 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 114752371) is 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCCCCCC(NC)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is FSAFKLGYGIZYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-4-5-6-9-16(19-2)15-11-12-17-14(13-15)8-7-10-18(21)20-17/h11-13,16,19H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 288.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 114752371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).