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

C23H23F3N6O — CID 18613493

IUPAC7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2
InChIInChI=1S/C23H23F3N6O/c1-14(2)11-31(3)21-9-20-19(8-17(21)23(24,25)26)30-22(33)10-18(29-20)15-5-4-6-16(7-15)32-13-27-12-28-32/h4-9,12-14H,10-11H2,1-3H3,(H,30,33)
InChIKeyGJIDIDKLKBUSBF-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.84
Rot. Bonds5

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

7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18613493) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18613493
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2
InChIInChI=1S/C23H23F3N6O/c1-14(2)11-31(3)21-9-20-19(8-17(21)23(24,25)26)30-22(33)10-18(29-20)15-5-4-6-16(7-15)32-13-27-12-28-32/h4-9,12-14H,10-11H2,1-3H3,(H,30,33)
InChIKeyGJIDIDKLKBUSBF-UHFFFAOYSA-N
XLogP4.84
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613438
4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 67361924
7-ethoxy-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548862
7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613252
4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
CID 18613233
7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548877
4-[3-[5-[(dimethylamino)methyl]triazol-1-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548810
8-chloro-4-[3-[5-(hydroxymethyl)-1,2,4-triazol-1-yl]phenyl]-7-[methyl(propyl)amino]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613152
7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317404
7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53324292
7-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548795
7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53323293

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18613493) is 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CC(C)CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2.
What is the InChIKey of 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is GJIDIDKLKBUSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14(2)11-31(3)21-9-20-19(8-17(21)23(24,25)26)30-22(33)10-18(29-20)15-5-4-6-16(7-15)32-13-27-12-28-32/h4-9,12-14H,10-11H2,1-3H3,(H,30,33).
What are the key properties of 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 456.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18613493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).