1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one

C18H19NO2 — CID 1474984

IUPAC1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(CN2C(=O)CCCc3ccccc32)cc1
InChIInChI=1S/C18H19NO2/c1-21-16-11-9-14(10-12-16)13-19-17-7-3-2-5-15(17)6-4-8-18(19)20/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChIKeyZQPOXVMDEZLNIE-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.56
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 1474984) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID1474984
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(CN2C(=O)CCCc3ccccc32)cc1
InChIInChI=1S/C18H19NO2/c1-21-16-11-9-14(10-12-16)13-19-17-7-3-2-5-15(17)6-4-8-18(19)20/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChIKeyZQPOXVMDEZLNIE-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 1474984) is 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc(CN2C(=O)CCCc3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZQPOXVMDEZLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-21-16-11-9-14(10-12-16)13-19-17-7-3-2-5-15(17)6-4-8-18(19)20/h2-3,5,7,9-12H,4,6,8,13H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 281.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 1474984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).