ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one

C18H23F3N2O2 — CID 142320803

IUPACethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one
SMILESCC.Cc1ccc2c(c1)C(=O)CCN(C1CN(C(=O)C(F)(F)F)C1)C2
InChIInChI=1S/C16H17F3N2O2.C2H6/c1-10-2-3-11-7-20(5-4-14(22)13(11)6-10)12-8-21(9-12)15(23)16(17,18)19;1-2/h2-3,6,12H,4-5,7-9H2,1H3;1-2H3
InChIKeyKSOYJNRZBUDRJG-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.18
Rot. Bonds1

About ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one

ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one (PubChem CID 142320803) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one.

Molecular Properties

Compound Nameethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one
PubChem CID142320803
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nameethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one
SMILESCC.Cc1ccc2c(c1)C(=O)CCN(C1CN(C(=O)C(F)(F)F)C1)C2
InChIInChI=1S/C16H17F3N2O2.C2H6/c1-10-2-3-11-7-20(5-4-14(22)13(11)6-10)12-8-21(9-12)15(23)16(17,18)19;1-2/h2-3,6,12H,4-5,7-9H2,1H3;1-2H3
InChIKeyKSOYJNRZBUDRJG-UHFFFAOYSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one?
The IUPAC name of ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one (CID 142320803) is ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one.
What is the SMILES notation for ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one?
The canonical SMILES for ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one is CC.Cc1ccc2c(c1)C(=O)CCN(C1CN(C(=O)C(F)(F)F)C1)C2.
What is the InChIKey of ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one?
The InChIKey is KSOYJNRZBUDRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2.C2H6/c1-10-2-3-11-7-20(5-4-14(22)13(11)6-10)12-8-21(9-12)15(23)16(17,18)19;1-2/h2-3,6,12H,4-5,7-9H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one?
ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one has a molecular weight of 356.39 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-2-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]-3,4-dihydro-1H-2-benzazepin-5-one is sourced from PubChem (CID 142320803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).