1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone

C27H23FN4O — CID 67730029

IUPAC1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCc1nc(-c3ccc(N(C)C)cc3)cn1-2
InChIInChI=1S/C27H23FN4O/c1-17(33)19-10-13-25-22(14-19)27(21-6-4-5-7-23(21)28)29-15-26-30-24(16-32(25)26)18-8-11-20(12-9-18)31(2)3/h4-14,16H,15H2,1-3H3
InChIKeyCKHVIKSWDXJIHB-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.30
Rot. Bonds4

About 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone

1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone (PubChem CID 67730029) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone
PubChem CID67730029
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCc1nc(-c3ccc(N(C)C)cc3)cn1-2
InChIInChI=1S/C27H23FN4O/c1-17(33)19-10-13-25-22(14-19)27(21-6-4-5-7-23(21)28)29-15-26-30-24(16-32(25)26)18-8-11-20(12-9-18)31(2)3/h4-14,16H,15H2,1-3H3
InChIKeyCKHVIKSWDXJIHB-UHFFFAOYSA-N
XLogP5.30
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone (CID 67730029) is 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone is CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCc1nc(-c3ccc(N(C)C)cc3)cn1-2.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone?
The InChIKey is CKHVIKSWDXJIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-17(33)19-10-13-25-22(14-19)27(21-6-4-5-7-23(21)28)29-15-26-30-24(16-32(25)26)18-8-11-20(12-9-18)31(2)3/h4-14,16H,15H2,1-3H3.
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone?
1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl]ethanone is sourced from PubChem (CID 67730029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).