7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H21F3N6O — CID 18613373

IUPAC7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIInChI=1S/C22H21F3N6O/c1-13(2)12-26-18-10-20-19(9-16(18)22(23,24)25)29-21(32)11-17(28-20)14-4-3-5-15(8-14)31-7-6-27-30-31/h3-10,13,26H,11-12H2,1-2H3,(H,29,32)
InChIKeyDWJWAFNTGHMGGS-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.82
Rot. Bonds5

About 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18613373) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18613373
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIInChI=1S/C22H21F3N6O/c1-13(2)12-26-18-10-20-19(9-16(18)22(23,24)25)29-21(32)11-17(28-20)14-4-3-5-15(8-14)31-7-6-27-30-31/h3-10,13,26H,11-12H2,1-2H3,(H,29,32)
InChIKeyDWJWAFNTGHMGGS-UHFFFAOYSA-N
XLogP4.82
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18613373) is 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2.
What is the InChIKey of 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is DWJWAFNTGHMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13(2)12-26-18-10-20-19(9-16(18)22(23,24)25)29-21(32)11-17(28-20)14-4-3-5-15(8-14)31-7-6-27-30-31/h3-10,13,26H,11-12H2,1-2H3,(H,29,32).
What are the key properties of 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 442.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropylamino)-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18613373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).