6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one

C13H17NO2 — CID 82158675

IUPAC6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1cc(C)c(C)c2c1CCCNC2=O
InChIInChI=1S/C13H17NO2/c1-8-7-11(16-3)10-5-4-6-14-13(15)12(10)9(8)2/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyHKNPFHBGSGCDGP-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.99
Rot. Bonds1

About 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one

6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 82158675) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID82158675
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1cc(C)c(C)c2c1CCCNC2=O
InChIInChI=1S/C13H17NO2/c1-8-7-11(16-3)10-5-4-6-14-13(15)12(10)9(8)2/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyHKNPFHBGSGCDGP-UHFFFAOYSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 82158675) is 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one is COc1cc(C)c(C)c2c1CCCNC2=O.
What is the InChIKey of 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is HKNPFHBGSGCDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-7-11(16-3)10-5-4-6-14-13(15)12(10)9(8)2/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 82158675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).