(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

C11H16N2O — CID 20589652

IUPAC(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCN1CC[C@@H]2CCC=CC2=C(N)C1=O
InChIInChI=1S/C11H16N2O/c1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3,5,8H,2,4,6-7,12H2,1H3/t8-/m0/s1
InChIKeyGARYBWDAUTYUIM-QMMMGPOBSA-N
MW192.26 g/mol
LogP1.03
Rot. Bonds

About (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (PubChem CID 20589652) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
PubChem CID20589652
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCN1CC[C@@H]2CCC=CC2=C(N)C1=O
InChIInChI=1S/C11H16N2O/c1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3,5,8H,2,4,6-7,12H2,1H3/t8-/m0/s1
InChIKeyGARYBWDAUTYUIM-QMMMGPOBSA-N
XLogP1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The IUPAC name of (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (CID 20589652) is (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.
What is the SMILES notation for (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The canonical SMILES for (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is CN1CC[C@@H]2CCC=CC2=C(N)C1=O.
What is the InChIKey of (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The InChIKey is GARYBWDAUTYUIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O/c1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3,5,8H,2,4,6-7,12H2,1H3/t8-/m0/s1.
What are the key properties of (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
(9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one has a molecular weight of 192.26 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-5-amino-3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 20589652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).