(5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one

C16H22F2N2O — CID 153279104

IUPAC(5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CN(CC(F)F)CCC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C16H22F2N2O/c1-15(2)12-6-5-7-20(9-13(17)18)10-16(12,3)8-11(19-4)14(15)21/h8,12-13H,5-7,9-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyDLIJZYZLIKRXNE-WBMJQRKESA-N
MW296.36 g/mol
LogP3.38
Rot. Bonds2

About (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one

(5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one (PubChem CID 153279104) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one.

Molecular Properties

Compound Name(5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one
PubChem CID153279104
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CN(CC(F)F)CCC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C16H22F2N2O/c1-15(2)12-6-5-7-20(9-13(17)18)10-16(12,3)8-11(19-4)14(15)21/h8,12-13H,5-7,9-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyDLIJZYZLIKRXNE-WBMJQRKESA-N
XLogP3.38
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one?
The IUPAC name of (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one (CID 153279104) is (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one.
What is the SMILES notation for (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one?
The canonical SMILES for (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one is [C-]#[N+]C1=C[C@@]2(C)CN(CC(F)F)CCC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one?
The InChIKey is DLIJZYZLIKRXNE-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-15(2)12-6-5-7-20(9-13(17)18)10-16(12,3)8-11(19-4)14(15)21/h8,12-13H,5-7,9-10H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one?
(5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one has a molecular weight of 296.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-2-(2,2-difluoroethyl)-8-isocyano-6,6,9a-trimethyl-3,4,5,5a-tetrahydro-1H-2-benzazepin-7-one is sourced from PubChem (CID 153279104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).