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

C23H25F3N2O3 — CID 155295537

IUPACpropyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate
SMILESCCCOC(=O)CCc1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1
InChIInChI=1S/C23H25F3N2O3/c1-3-9-31-22(30)8-7-15-5-4-6-16(11-15)18-13-21(29)28-20-12-17(23(24,25)26)14(2)10-19(20)27-18/h4-6,10-12,18,27H,3,7-9,13H2,1-2H3,(H,28,29)
InChIKeyQIIOPJZZPWCMGN-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.40
Rot. Bonds6

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

propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate (PubChem CID 155295537) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namepropyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate
PubChem CID155295537
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Namepropyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate
SMILESCCCOC(=O)CCc1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1
InChIInChI=1S/C23H25F3N2O3/c1-3-9-31-22(30)8-7-15-5-4-6-16(11-15)18-13-21(29)28-20-12-17(23(24,25)26)14(2)10-19(20)27-18/h4-6,10-12,18,27H,3,7-9,13H2,1-2H3,(H,28,29)
InChIKeyQIIOPJZZPWCMGN-UHFFFAOYSA-N
XLogP5.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
The IUPAC name of propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate (CID 155295537) is propyl 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 propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
The canonical SMILES for propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate is CCCOC(=O)CCc1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1.
What is the InChIKey of propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
The InChIKey is QIIOPJZZPWCMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-3-9-31-22(30)8-7-15-5-4-6-16(11-15)18-13-21(29)28-20-12-17(23(24,25)26)14(2)10-19(20)27-18/h4-6,10-12,18,27H,3,7-9,13H2,1-2H3,(H,28,29).
What are the key properties of propyl 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoate?
propyl 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 434.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 155295537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).