ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate

C22H23F3N2O3 — CID 118577400

IUPACethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1
InChIInChI=1S/C22H23F3N2O3/c1-3-30-21(29)8-7-14-5-4-6-15(10-14)17-12-20(28)27-19-11-16(22(23,24)25)13(2)9-18(19)26-17/h4-6,9-11,17,26H,3,7-8,12H2,1-2H3,(H,27,28)
InChIKeyONTGFVFUBQUVIP-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.00
Rot. Bonds5

About ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate

ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate (PubChem CID 118577400) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate
PubChem CID118577400
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Nameethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1
InChIInChI=1S/C22H23F3N2O3/c1-3-30-21(29)8-7-14-5-4-6-15(10-14)17-12-20(28)27-19-11-16(22(23,24)25)13(2)9-18(19)26-17/h4-6,9-11,17,26H,3,7-8,12H2,1-2H3,(H,27,28)
InChIKeyONTGFVFUBQUVIP-UHFFFAOYSA-N
XLogP5.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate (CID 118577400) is ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate is CCOC(=O)CCc1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1.
What is the InChIKey of ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
The InChIKey is ONTGFVFUBQUVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-3-30-21(29)8-7-14-5-4-6-15(10-14)17-12-20(28)27-19-11-16(22(23,24)25)13(2)9-18(19)26-17/h4-6,9-11,17,26H,3,7-8,12H2,1-2H3,(H,27,28).
What are the key properties of ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate has a molecular weight of 420.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate is sourced from PubChem (CID 118577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).