3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one

C10H14N2O — CID 172713565

IUPAC3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one
SMILESNC1CCC2CC=CC=C2NC1=O
InChIInChI=1S/C10H14N2O/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-2,4,7-8H,3,5-6,11H2,(H,12,13)
InChIKeyFOHHETVVJLQPPA-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.68
Rot. Bonds

About 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one

3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one (PubChem CID 172713565) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one
PubChem CID172713565
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one
SMILESNC1CCC2CC=CC=C2NC1=O
InChIInChI=1S/C10H14N2O/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-2,4,7-8H,3,5-6,11H2,(H,12,13)
InChIKeyFOHHETVVJLQPPA-UHFFFAOYSA-N
XLogP0.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one?
The IUPAC name of 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one (CID 172713565) is 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one?
The canonical SMILES for 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one is NC1CCC2CC=CC=C2NC1=O.
What is the InChIKey of 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one?
The InChIKey is FOHHETVVJLQPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-2,4,7-8H,3,5-6,11H2,(H,12,13).
What are the key properties of 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one?
3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one has a molecular weight of 178.24 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one is sourced from PubChem (CID 172713565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).