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

C23H23F3N6O — CID 10115228

IUPAC7-[methyl(2-methylpropyl)amino]-4-[3-(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(-n3ccnn3)c1)=N2
InChIInChI=1S/C23H23F3N6O/c1-14(2)13-31(3)21-11-20-19(10-17(21)23(24,25)26)29-22(33)12-18(28-20)15-5-4-6-16(9-15)32-8-7-27-30-32/h4-11,14H,12-13H2,1-3H3,(H,29,33)
InChIKeyGKGGRNXTYYJBPH-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.84
Rot. Bonds5

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

7-[methyl(2-methylpropyl)amino]-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 10115228) 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-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-[methyl(2-methylpropyl)amino]-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID10115228
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name7-[methyl(2-methylpropyl)amino]-4-[3-(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(-n3ccnn3)c1)=N2
InChIInChI=1S/C23H23F3N6O/c1-14(2)13-31(3)21-11-20-19(10-17(21)23(24,25)26)29-22(33)12-18(28-20)15-5-4-6-16(9-15)32-8-7-27-30-32/h4-11,14H,12-13H2,1-3H3,(H,29,33)
InChIKeyGKGGRNXTYYJBPH-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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Frequently Asked Questions

What is the IUPAC name of 7-[methyl(2-methylpropyl)amino]-4-[3-(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-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 10115228) is 7-[methyl(2-methylpropyl)amino]-4-[3-(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-(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-(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(-n3ccnn3)c1)=N2.
What is the InChIKey of 7-[methyl(2-methylpropyl)amino]-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is GKGGRNXTYYJBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14(2)13-31(3)21-11-20-19(10-17(21)23(24,25)26)29-22(33)12-18(28-20)15-5-4-6-16(9-15)32-8-7-27-30-32/h4-11,14H,12-13H2,1-3H3,(H,29,33).
What are the key properties of 7-[methyl(2-methylpropyl)amino]-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-[methyl(2-methylpropyl)amino]-4-[3-(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-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 10115228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).