ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate

C16H16F3NO4 — CID 154686568

IUPACethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(C(=O)C(F)(F)F)c2ccccc2C1=O
InChIInChI=1S/C16H16F3NO4/c1-3-24-14(23)15(2)8-9-20(13(22)16(17,18)19)11-7-5-4-6-10(11)12(15)21/h4-7H,3,8-9H2,1-2H3
InChIKeyVFQJSZDPSYDVLZ-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.74
Rot. Bonds2

About ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate

ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 154686568) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID154686568
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Nameethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(C(=O)C(F)(F)F)c2ccccc2C1=O
InChIInChI=1S/C16H16F3NO4/c1-3-24-14(23)15(2)8-9-20(13(22)16(17,18)19)11-7-5-4-6-10(11)12(15)21/h4-7H,3,8-9H2,1-2H3
InChIKeyVFQJSZDPSYDVLZ-UHFFFAOYSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate (CID 154686568) is ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate is CCOC(=O)C1(C)CCN(C(=O)C(F)(F)F)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is VFQJSZDPSYDVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-3-24-14(23)15(2)8-9-20(13(22)16(17,18)19)11-7-5-4-6-10(11)12(15)21/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-oxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 154686568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).