(2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one

C19H19NO — CID 135033837

IUPAC(2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one
SMILESO=C1CC[C@H](c2ccccc2)NC=C1Cc1ccccc1
InChIInChI=1S/C19H19NO/c21-19-12-11-18(16-9-5-2-6-10-16)20-14-17(19)13-15-7-3-1-4-8-15/h1-10,14,18,20H,11-13H2/t18-/m1/s1
InChIKeyKHJUFIYZJBVYHL-GOSISDBHSA-N
MW277.37 g/mol
LogP3.81
Rot. Bonds3

About (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one

(2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one (PubChem CID 135033837) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one.

Molecular Properties

Compound Name(2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one
PubChem CID135033837
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one
SMILESO=C1CC[C@H](c2ccccc2)NC=C1Cc1ccccc1
InChIInChI=1S/C19H19NO/c21-19-12-11-18(16-9-5-2-6-10-16)20-14-17(19)13-15-7-3-1-4-8-15/h1-10,14,18,20H,11-13H2/t18-/m1/s1
InChIKeyKHJUFIYZJBVYHL-GOSISDBHSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.81
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-phenyl-1,2,3,4-tetrahydroazepin-5-one?
The IUPAC name of (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one (CID 135033837) is (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one.
What is the SMILES notation for (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one?
The canonical SMILES for (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one is O=C1CC[C@H](c2ccccc2)NC=C1Cc1ccccc1.
What is the InChIKey of (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one?
The InChIKey is KHJUFIYZJBVYHL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19NO/c21-19-12-11-18(16-9-5-2-6-10-16)20-14-17(19)13-15-7-3-1-4-8-15/h1-10,14,18,20H,11-13H2/t18-/m1/s1.
What are the key properties of (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one?
(2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one has a molecular weight of 277.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-benzyl-2-phenyl-1,2,3,4-tetrahydroazepin-5-one is sourced from PubChem (CID 135033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).