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

C24H25N5O4 — CID 175832333

IUPAC5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC(=O)N1C(=O)CCNc2ccc(-c3cccc(-c4cc(N5CCNCC5)no4)c3O)cc21
InChIInChI=1S/C24H25N5O4/c1-15(30)29-20-13-16(5-6-19(20)26-8-7-23(29)31)17-3-2-4-18(24(17)32)21-14-22(27-33-21)28-11-9-25-10-12-28/h2-6,13-14,25-26,32H,7-12H2,1H3
InChIKeyAQBFADCUGKUVLR-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.82
Rot. Bonds3

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

5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 175832333) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID175832333
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC(=O)N1C(=O)CCNc2ccc(-c3cccc(-c4cc(N5CCNCC5)no4)c3O)cc21
InChIInChI=1S/C24H25N5O4/c1-15(30)29-20-13-16(5-6-19(20)26-8-7-23(29)31)17-3-2-4-18(24(17)32)21-14-22(27-33-21)28-11-9-25-10-12-28/h2-6,13-14,25-26,32H,7-12H2,1H3
InChIKeyAQBFADCUGKUVLR-UHFFFAOYSA-N
XLogP2.82
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 175832333) is 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC(=O)N1C(=O)CCNc2ccc(-c3cccc(-c4cc(N5CCNCC5)no4)c3O)cc21.
What is the InChIKey of 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is AQBFADCUGKUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15(30)29-20-13-16(5-6-19(20)26-8-7-23(29)31)17-3-2-4-18(24(17)32)21-14-22(27-33-21)28-11-9-25-10-12-28/h2-6,13-14,25-26,32H,7-12H2,1H3.
What are the key properties of 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 447.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-7-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 175832333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).