4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C23H22F3N5O — CID 10297067

IUPAC4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIInChI=1S/C23H22F3N5O/c1-14(2)12-28-19-10-21-20(9-17(19)23(24,25)26)30-22(32)11-18(29-21)15-4-3-5-16(8-15)31-7-6-27-13-31/h3-10,13-14,28H,11-12H2,1-2H3,(H,30,32)
InChIKeySLZWQLBLGIMSRX-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.42
Rot. Bonds5

About 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 10297067) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID10297067
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIInChI=1S/C23H22F3N5O/c1-14(2)12-28-19-10-21-20(9-17(19)23(24,25)26)30-22(32)11-18(29-21)15-4-3-5-16(8-15)31-7-6-27-13-31/h3-10,13-14,28H,11-12H2,1-2H3,(H,30,32)
InChIKeySLZWQLBLGIMSRX-UHFFFAOYSA-N
XLogP5.42
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 10297067) is 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2.
What is the InChIKey of 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is SLZWQLBLGIMSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-14(2)12-28-19-10-21-20(9-17(19)23(24,25)26)30-22(32)11-18(29-21)15-4-3-5-16(8-15)31-7-6-27-13-31/h3-10,13-14,28H,11-12H2,1-2H3,(H,30,32).
What are the key properties of 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 441.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylphenyl)-7-(2-methylpropylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 10297067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).