(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile

C16H22F2N2O — CID 135187356

IUPAC(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)F)CCC[C@H]12
InChIInChI=1S/C16H22F2N2O/c1-15(2)12-5-4-6-20(9-13(17)18)10-16(12,3)7-11(8-19)14(15)21/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyYVCSZZPOJBQILA-WBMJQRKESA-N
MW296.36 g/mol
LogP3.03
Rot. Bonds2

About (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile

(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile (PubChem CID 135187356) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile.

Molecular Properties

Compound Name(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile
PubChem CID135187356
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)F)CCC[C@H]12
InChIInChI=1S/C16H22F2N2O/c1-15(2)12-5-4-6-20(9-13(17)18)10-16(12,3)7-11(8-19)14(15)21/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyYVCSZZPOJBQILA-WBMJQRKESA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile?
The IUPAC name of (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile (CID 135187356) is (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile.
What is the SMILES notation for (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile?
The canonical SMILES for (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)F)CCC[C@H]12.
What is the InChIKey of (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile?
The InChIKey is YVCSZZPOJBQILA-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-15(2)12-5-4-6-20(9-13(17)18)10-16(12,3)7-11(8-19)14(15)21/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile?
(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile is sourced from PubChem (CID 135187356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).