(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one

C12H15NO — CID 162403930

IUPAC(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
SMILESC[C@H]1CC(=O)c2ccccc2N(C)C1
InChIInChI=1S/C12H15NO/c1-9-7-12(14)10-5-3-4-6-11(10)13(2)8-9/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyIXYJFUXCUHFCGE-VIFPVBQESA-N
MW189.26 g/mol
LogP2.35
Rot. Bonds

About (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one

(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 162403930) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID162403930
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
SMILESC[C@H]1CC(=O)c2ccccc2N(C)C1
InChIInChI=1S/C12H15NO/c1-9-7-12(14)10-5-3-4-6-11(10)13(2)8-9/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyIXYJFUXCUHFCGE-VIFPVBQESA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one (CID 162403930) is (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one is C[C@H]1CC(=O)c2ccccc2N(C)C1.
What is the InChIKey of (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is IXYJFUXCUHFCGE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO/c1-9-7-12(14)10-5-3-4-6-11(10)13(2)8-9/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
(3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 189.26 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 162403930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).