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

C20H19F3N2O3 — CID 118586702

IUPAC3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(CCC(=O)O)c1)N2
InChIInChI=1S/C20H19F3N2O3/c1-11-7-16-17(9-14(11)20(21,22)23)25-18(26)10-15(24-16)13-4-2-3-12(8-13)5-6-19(27)28/h2-4,7-9,15,24H,5-6,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyWRUXAZOHCHEYQP-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.53
Rot. Bonds4

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

3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid (PubChem CID 118586702) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid
PubChem CID118586702
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(CCC(=O)O)c1)N2
InChIInChI=1S/C20H19F3N2O3/c1-11-7-16-17(9-14(11)20(21,22)23)25-18(26)10-15(24-16)13-4-2-3-12(8-13)5-6-19(27)28/h2-4,7-9,15,24H,5-6,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyWRUXAZOHCHEYQP-UHFFFAOYSA-N
XLogP4.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid (CID 118586702) is 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(CCC(=O)O)c1)N2.
What is the InChIKey of 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid?
The InChIKey is WRUXAZOHCHEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-11-7-16-17(9-14(11)20(21,22)23)25-18(26)10-15(24-16)13-4-2-3-12(8-13)5-6-19(27)28/h2-4,7-9,15,24H,5-6,10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid?
3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid has a molecular weight of 392.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 118586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).