[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate

C22H23N3O4 — CID 126587294

IUPAC[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)CN1C(=O)CN=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-15(26)29-14-22(2,3)19(27)13-25-18-10-5-4-8-16(18)21(24-12-20(25)28)17-9-6-7-11-23-17/h4-11H,12-14H2,1-3H3
InChIKeyQYPZEVRWPFWOIC-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.42
Rot. Bonds6

About [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate

[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate (PubChem CID 126587294) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
PubChem CID126587294
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)CN1C(=O)CN=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-15(26)29-14-22(2,3)19(27)13-25-18-10-5-4-8-16(18)21(24-12-20(25)28)17-9-6-7-11-23-17/h4-11H,12-14H2,1-3H3
InChIKeyQYPZEVRWPFWOIC-UHFFFAOYSA-N
XLogP2.42
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate?
The IUPAC name of [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate (CID 126587294) is [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate?
The canonical SMILES for [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate is CC(=O)OCC(C)(C)C(=O)CN1C(=O)CN=C(c2ccccn2)c2ccccc21.
What is the InChIKey of [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate?
The InChIKey is QYPZEVRWPFWOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15(26)29-14-22(2,3)19(27)13-25-18-10-5-4-8-16(18)21(24-12-20(25)28)17-9-6-7-11-23-17/h4-11H,12-14H2,1-3H3.
What are the key properties of [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate?
[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate has a molecular weight of 393.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate is sourced from PubChem (CID 126587294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).