8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C18H24N2O — CID 104525554

IUPAC8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCCC2)C1CC2CCC1C2
InChIInChI=1S/C18H24N2O/c19-17(15-9-11-3-4-13(15)8-11)14-6-5-12-2-1-7-20-18(21)16(12)10-14/h5-6,10-11,13,15,17H,1-4,7-9,19H2,(H,20,21)
InChIKeyKTDGVHWXYPUVEH-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.80
Rot. Bonds2

About 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525554) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525554
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCCC2)C1CC2CCC1C2
InChIInChI=1S/C18H24N2O/c19-17(15-9-11-3-4-13(15)8-11)14-6-5-12-2-1-7-20-18(21)16(12)10-14/h5-6,10-11,13,15,17H,1-4,7-9,19H2,(H,20,21)
InChIKeyKTDGVHWXYPUVEH-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one with MolForge

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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
8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525599
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-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222
N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
CID 166926279
7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526340
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
2-bicyclo[2.2.1]heptanyl-(3,4-dimethoxyphenyl)methanamine
CID 61364735

Frequently Asked Questions

What is the IUPAC name of 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525554) is 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is NC(c1ccc2c(c1)C(=O)NCCC2)C1CC2CCC1C2.
What is the InChIKey of 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is KTDGVHWXYPUVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c19-17(15-9-11-3-4-13(15)8-11)14-6-5-12-2-1-7-20-18(21)16(12)10-14/h5-6,10-11,13,15,17H,1-4,7-9,19H2,(H,20,21).
What are the key properties of 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 284.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).