methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate

C22H24N2O4 — CID 69495425

IUPACmethyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate
SMILESCOC(=O)CCCCCN1C(=O)C(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C22H24N2O4/c1-28-19(25)14-6-3-9-15-24-18-13-8-7-12-17(18)21(26)23-20(22(24)27)16-10-4-2-5-11-16/h2,4-5,7-8,10-13,20H,3,6,9,14-15H2,1H3,(H,23,26)
InChIKeyZWTKNLNRZQLGGL-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.24
Rot. Bonds7

About methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate

methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate (PubChem CID 69495425) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate
PubChem CID69495425
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate
SMILESCOC(=O)CCCCCN1C(=O)C(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C22H24N2O4/c1-28-19(25)14-6-3-9-15-24-18-13-8-7-12-17(18)21(26)23-20(22(24)27)16-10-4-2-5-11-16/h2,4-5,7-8,10-13,20H,3,6,9,14-15H2,1H3,(H,23,26)
InChIKeyZWTKNLNRZQLGGL-UHFFFAOYSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate?
The IUPAC name of methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate (CID 69495425) is methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate.
What is the SMILES notation for methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate?
The canonical SMILES for methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate is COC(=O)CCCCCN1C(=O)C(c2ccccc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate?
The InChIKey is ZWTKNLNRZQLGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-19(25)14-6-3-9-15-24-18-13-8-7-12-17(18)21(26)23-20(22(24)27)16-10-4-2-5-11-16/h2,4-5,7-8,10-13,20H,3,6,9,14-15H2,1H3,(H,23,26).
What are the key properties of methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate?
methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate has a molecular weight of 380.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate is sourced from PubChem (CID 69495425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).