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

C17H14N2O3 — CID 950560

IUPAC[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)O[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C17H14N2O3/c1-11(20)22-17-16(21)18-14-10-6-5-9-13(14)15(19-17)12-7-3-2-4-8-12/h2-10,17H,1H3,(H,18,21)/t17-/m0/s1
InChIKeyXDQDVCJNJFUBLE-KRWDZBQOSA-N
MW294.31 g/mol
LogP2.37
Rot. Bonds2

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

[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate (PubChem CID 950560) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
PubChem CID950560
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)O[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C17H14N2O3/c1-11(20)22-17-16(21)18-14-10-6-5-9-13(14)15(19-17)12-7-3-2-4-8-12/h2-10,17H,1H3,(H,18,21)/t17-/m0/s1
InChIKeyXDQDVCJNJFUBLE-KRWDZBQOSA-N
XLogP2.37
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate (CID 950560) is [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate is CC(=O)O[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is XDQDVCJNJFUBLE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(20)22-17-16(21)18-14-10-6-5-9-13(14)15(19-17)12-7-3-2-4-8-12/h2-10,17H,1H3,(H,18,21)/t17-/m0/s1.
What are the key properties of [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate has a molecular weight of 294.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 950560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).