methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate

C16H13F3N2O3 — CID 91539061

IUPACmethyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate
SMILESCOC(=O)CC1CC(C#N)=Cc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-14(22)8-12-7-10(9-20)6-11-4-2-3-5-13(11)21(12)15(23)16(17,18)19/h2-6,12H,7-8H2,1H3
InChIKeyWLAVVGJKMPKWOL-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.82
Rot. Bonds2

About methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate

methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate (PubChem CID 91539061) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate
PubChem CID91539061
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate
SMILESCOC(=O)CC1CC(C#N)=Cc2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-14(22)8-12-7-10(9-20)6-11-4-2-3-5-13(11)21(12)15(23)16(17,18)19/h2-6,12H,7-8H2,1H3
InChIKeyWLAVVGJKMPKWOL-UHFFFAOYSA-N
XLogP2.82
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate (CID 91539061) is methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate is COC(=O)CC1CC(C#N)=Cc2ccccc2N1C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate?
The InChIKey is WLAVVGJKMPKWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-14(22)8-12-7-10(9-20)6-11-4-2-3-5-13(11)21(12)15(23)16(17,18)19/h2-6,12H,7-8H2,1H3.
What are the key properties of methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate?
methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate has a molecular weight of 338.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetate is sourced from PubChem (CID 91539061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).