methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate

C17H20Cl2N2O4 — CID 87149779

IUPACmethyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N1CC(C)N(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C17H20Cl2N2O4/c1-11-10-21(15(6-8-22)17(24)25-2)16(23)5-7-20(11)12-3-4-13(18)14(19)9-12/h3-4,8-9,11,15H,5-7,10H2,1-2H3/t11?,15-/m0/s1
InChIKeyHZRFRFIYJRTELO-MHTVFEQDSA-N
MW387.26 g/mol
LogP2.55
Rot. Bonds5

About methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate

methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 87149779) has the molecular formula C17H20Cl2N2O4 and a molecular weight of 387.26 g/mol. Its IUPAC name is methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID87149779
Molecular FormulaC17H20Cl2N2O4
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC Namemethyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N1CC(C)N(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C17H20Cl2N2O4/c1-11-10-21(15(6-8-22)17(24)25-2)16(23)5-7-20(11)12-3-4-13(18)14(19)9-12/h3-4,8-9,11,15H,5-7,10H2,1-2H3/t11?,15-/m0/s1
InChIKeyHZRFRFIYJRTELO-MHTVFEQDSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate (CID 87149779) is methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)[C@H](CC=O)N1CC(C)N(c2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is HZRFRFIYJRTELO-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H20Cl2N2O4/c1-11-10-21(15(6-8-22)17(24)25-2)16(23)5-7-20(11)12-3-4-13(18)14(19)9-12/h3-4,8-9,11,15H,5-7,10H2,1-2H3/t11?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 387.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(3,4-dichlorophenyl)-3-methyl-7-oxo-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 87149779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).