1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid

C26H26F3N5O6 — CID 175832303

IUPAC1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(=O)Nc2cc(-c3cccc(-c4cc(N5CCNCC5)no4)c3O)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N5O4.C2HF3O2/c1-15(30)29-10-7-23(31)26-19-13-16(5-6-20(19)29)17-3-2-4-18(24(17)32)21-14-22(27-33-21)28-11-8-25-9-12-28;3-2(4,5)1(6)7/h2-6,13-14,25,32H,7-12H2,1H3,(H,26,31);(H,6,7)
InChIKeyILKQISZTVLPDAP-UHFFFAOYSA-N
MW561.52 g/mol
LogP3.45
Rot. Bonds3

About 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid

1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 175832303) has the molecular formula C26H26F3N5O6 and a molecular weight of 561.52 g/mol. Its IUPAC name is 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID175832303
Molecular FormulaC26H26F3N5O6
Molecular Weight561.52 g/mol
Exact Mass561.18
IUPAC Name1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(=O)Nc2cc(-c3cccc(-c4cc(N5CCNCC5)no4)c3O)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N5O4.C2HF3O2/c1-15(30)29-10-7-23(31)26-19-13-16(5-6-20(19)29)17-3-2-4-18(24(17)32)21-14-22(27-33-21)28-11-8-25-9-12-28;3-2(4,5)1(6)7/h2-6,13-14,25,32H,7-12H2,1H3,(H,26,31);(H,6,7)
InChIKeyILKQISZTVLPDAP-UHFFFAOYSA-N
XLogP3.45
TPSA148.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid (CID 175832303) is 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(=O)Nc2cc(-c3cccc(-c4cc(N5CCNCC5)no4)c3O)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ILKQISZTVLPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4.C2HF3O2/c1-15(30)29-10-7-23(31)26-19-13-16(5-6-20(19)29)17-3-2-4-18(24(17)32)21-14-22(27-33-21)28-11-8-25-9-12-28;3-2(4,5)1(6)7/h2-6,13-14,25,32H,7-12H2,1H3,(H,26,31);(H,6,7).
What are the key properties of 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid?
1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 561.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).