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1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

C24H25N3O3 — CID 118255638

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1CCN(c2ccccc2)c2ccc(-c3cccc(C(O)CO)n3)cc2C1
InChIInChI=1S/C24H25N3O3/c1-17(29)26-12-13-27(20-6-3-2-4-7-20)23-11-10-18(14-19(23)15-26)21-8-5-9-22(25-21)24(30)16-28/h2-11,14,24,28,30H,12-13,15-16H2,1H3
InChIKeyFNZHTVYCUWIKDH-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.27
Rot. Bonds4

About 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (PubChem CID 118255638) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
PubChem CID118255638
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1CCN(c2ccccc2)c2ccc(-c3cccc(C(O)CO)n3)cc2C1
InChIInChI=1S/C24H25N3O3/c1-17(29)26-12-13-27(20-6-3-2-4-7-20)23-11-10-18(14-19(23)15-26)21-8-5-9-22(25-21)24(30)16-28/h2-11,14,24,28,30H,12-13,15-16H2,1H3
InChIKeyFNZHTVYCUWIKDH-UHFFFAOYSA-N
XLogP3.27
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (CID 118255638) is 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is CC(=O)N1CCN(c2ccccc2)c2ccc(-c3cccc(C(O)CO)n3)cc2C1.
What is the InChIKey of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The InChIKey is FNZHTVYCUWIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17(29)26-12-13-27(20-6-3-2-4-7-20)23-11-10-18(14-19(23)15-26)21-8-5-9-22(25-21)24(30)16-28/h2-11,14,24,28,30H,12-13,15-16H2,1H3.
What are the key properties of 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone has a molecular weight of 403.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 118255638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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