8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H22N2O2 — CID 104525599

IUPAC8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCCC2)C1CCCCO1
InChIInChI=1S/C16H22N2O2/c17-15(14-5-1-2-9-20-14)12-7-6-11-4-3-8-18-16(19)13(11)10-12/h6-7,10,14-15H,1-5,8-9,17H2,(H,18,19)
InChIKeyRFLQOTVVKMWNOA-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.93
Rot. Bonds2

About 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525599) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525599
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCCC2)C1CCCCO1
InChIInChI=1S/C16H22N2O2/c17-15(14-5-1-2-9-20-14)12-7-6-11-4-3-8-18-16(19)13(11)10-12/h6-7,10,14-15H,1-5,8-9,17H2,(H,18,19)
InChIKeyRFLQOTVVKMWNOA-UHFFFAOYSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213868
8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525554
8-[hydroxy(oxolan-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526261
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525666
8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526200
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-[methylamino-(5-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525689
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792

Frequently Asked Questions

What is the IUPAC name of 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525599) is 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is NC(c1ccc2c(c1)C(=O)NCCC2)C1CCCCO1.
What is the InChIKey of 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is RFLQOTVVKMWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-15(14-5-1-2-9-20-14)12-7-6-11-4-3-8-18-16(19)13(11)10-12/h6-7,10,14-15H,1-5,8-9,17H2,(H,18,19).
What are the key properties of 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).