propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate

C14H18N2O3 — CID 67593045

IUPACpropan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate
SMILESCC(C)OC(=O)CC1Nc2ccccc2CNC1=O
InChIInChI=1S/C14H18N2O3/c1-9(2)19-13(17)7-12-14(18)15-8-10-5-3-4-6-11(10)16-12/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,18)
InChIKeyMRJKODWVUMIUIP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.44
Rot. Bonds3

About propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate

propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate (PubChem CID 67593045) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate
PubChem CID67593045
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namepropan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate
SMILESCC(C)OC(=O)CC1Nc2ccccc2CNC1=O
InChIInChI=1S/C14H18N2O3/c1-9(2)19-13(17)7-12-14(18)15-8-10-5-3-4-6-11(10)16-12/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,18)
InChIKeyMRJKODWVUMIUIP-UHFFFAOYSA-N
XLogP1.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

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ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
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bis(2,3-dihydro-1H-indol-2-yl)methanone
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2,3-dihydro-1H-indole-2-carboxylic acid;methanol
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CID 159251036

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate (CID 67593045) is propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate is CC(C)OC(=O)CC1Nc2ccccc2CNC1=O.
What is the InChIKey of propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate?
The InChIKey is MRJKODWVUMIUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(2)19-13(17)7-12-14(18)15-8-10-5-3-4-6-11(10)16-12/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,18).
What are the key properties of propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate?
propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate has a molecular weight of 262.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate is sourced from PubChem (CID 67593045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).