8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C18H25NO2 — CID 104526177

IUPAC8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC1(C(O)c2ccc3c(c2)C(=O)NCCC3)CCCC1
InChIInChI=1S/C18H25NO2/c1-2-18(9-3-4-10-18)16(20)14-8-7-13-6-5-11-19-17(21)15(13)12-14/h7-8,12,16,20H,2-6,9-11H2,1H3,(H,19,21)
InChIKeyFRYYGQREYHXVTE-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.37
Rot. Bonds3

About 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526177) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526177
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC1(C(O)c2ccc3c(c2)C(=O)NCCC3)CCCC1
InChIInChI=1S/C18H25NO2/c1-2-18(9-3-4-10-18)16(20)14-8-7-13-6-5-11-19-17(21)15(13)12-14/h7-8,12,16,20H,2-6,9-11H2,1H3,(H,19,21)
InChIKeyFRYYGQREYHXVTE-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525742
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 106828577
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-(1-methylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 106826671
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525563

Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526177) is 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCC1(C(O)c2ccc3c(c2)C(=O)NCCC3)CCCC1.
What is the InChIKey of 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is FRYYGQREYHXVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-18(9-3-4-10-18)16(20)14-8-7-13-6-5-11-19-17(21)15(13)12-14/h7-8,12,16,20H,2-6,9-11H2,1H3,(H,19,21).
What are the key properties of 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).