6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C19H30N2O3 — CID 20531652

IUPAC6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)C(C)CCC(N)(O)COc1cccc2c1CCCC(=O)N2
InChIInChI=1S/C19H30N2O3/c1-13(2)14(3)10-11-19(20,23)12-24-17-8-5-7-16-15(17)6-4-9-18(22)21-16/h5,7-8,13-14,23H,4,6,9-12,20H2,1-3H3,(H,21,22)
InChIKeyQLTASQPJZYMHIS-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.06
Rot. Bonds7

About 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 20531652) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID20531652
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)C(C)CCC(N)(O)COc1cccc2c1CCCC(=O)N2
InChIInChI=1S/C19H30N2O3/c1-13(2)14(3)10-11-19(20,23)12-24-17-8-5-7-16-15(17)6-4-9-18(22)21-16/h5,7-8,13-14,23H,4,6,9-12,20H2,1-3H3,(H,21,22)
InChIKeyQLTASQPJZYMHIS-UHFFFAOYSA-N
XLogP3.06
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 20531652) is 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)C(C)CCC(N)(O)COc1cccc2c1CCCC(=O)N2.
What is the InChIKey of 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is QLTASQPJZYMHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(2)14(3)10-11-19(20,23)12-24-17-8-5-7-16-15(17)6-4-9-18(22)21-16/h5,7-8,13-14,23H,4,6,9-12,20H2,1-3H3,(H,21,22).
What are the key properties of 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 334.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 20531652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).