[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate

C25H22N2O3 — CID 101489179

IUPAC[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=Nc2ccccc2N(C(C)=O)C(c2ccccc2)C1
InChIInChI=1S/C25H22N2O3/c1-17(28)27-23-14-8-7-13-21(23)26-22(16-24(27)19-10-4-3-5-11-19)20-12-6-9-15-25(20)30-18(2)29/h3-15,24H,16H2,1-2H3
InChIKeyQCSMIAJVBSOCOM-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.23
Rot. Bonds3

About [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate

[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate (PubChem CID 101489179) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate
PubChem CID101489179
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=Nc2ccccc2N(C(C)=O)C(c2ccccc2)C1
InChIInChI=1S/C25H22N2O3/c1-17(28)27-23-14-8-7-13-21(23)26-22(16-24(27)19-10-4-3-5-11-19)20-12-6-9-15-25(20)30-18(2)29/h3-15,24H,16H2,1-2H3
InChIKeyQCSMIAJVBSOCOM-UHFFFAOYSA-N
XLogP5.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid
CID 2728690
[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7536953
1-[(2R)-4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 40637453
1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 1279581
1-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 2967936
[(2R)-2,4-diphenyl-2,3-dihydro-1,5-benzodiazepin-1-yl]-phenylmethanone
CID 7103038
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
1-[5-(2,3-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 91182866
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843

Frequently Asked Questions

What is the IUPAC name of [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate?
The IUPAC name of [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate (CID 101489179) is [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate.
What is the SMILES notation for [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate?
The canonical SMILES for [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate is CC(=O)Oc1ccccc1C1=Nc2ccccc2N(C(C)=O)C(c2ccccc2)C1.
What is the InChIKey of [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate?
The InChIKey is QCSMIAJVBSOCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17(28)27-23-14-8-7-13-21(23)26-22(16-24(27)19-10-4-3-5-11-19)20-12-6-9-15-25(20)30-18(2)29/h3-15,24H,16H2,1-2H3.
What are the key properties of [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate?
[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate has a molecular weight of 398.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate is sourced from PubChem (CID 101489179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).