(2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one

C17H23NO — CID 135033838

IUPAC(2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one
SMILESCC[C@H](C)[C@H]1CCC(=O)C(Cc2ccccc2)=CN1
InChIInChI=1S/C17H23NO/c1-3-13(2)16-9-10-17(19)15(12-18-16)11-14-7-5-4-6-8-14/h4-8,12-13,16,18H,3,9-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyBAFQLNGPOVABMT-XJKSGUPXSA-N
MW257.38 g/mol
LogP3.48
Rot. Bonds4

About (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one

(2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one (PubChem CID 135033838) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one.

Molecular Properties

Compound Name(2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one
PubChem CID135033838
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one
SMILESCC[C@H](C)[C@H]1CCC(=O)C(Cc2ccccc2)=CN1
InChIInChI=1S/C17H23NO/c1-3-13(2)16-9-10-17(19)15(12-18-16)11-14-7-5-4-6-8-14/h4-8,12-13,16,18H,3,9-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyBAFQLNGPOVABMT-XJKSGUPXSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one?
The IUPAC name of (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one (CID 135033838) is (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one.
What is the SMILES notation for (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one?
The canonical SMILES for (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one is CC[C@H](C)[C@H]1CCC(=O)C(Cc2ccccc2)=CN1.
What is the InChIKey of (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one?
The InChIKey is BAFQLNGPOVABMT-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-13(2)16-9-10-17(19)15(12-18-16)11-14-7-5-4-6-8-14/h4-8,12-13,16,18H,3,9-11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one?
(2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one has a molecular weight of 257.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-benzyl-2-[(2S)-butan-2-yl]-1,2,3,4-tetrahydroazepin-5-one is sourced from PubChem (CID 135033838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).