methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate

C23H31Cl2N3O4 — CID 66783050

IUPACmethyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate
SMILESCOC(=O)C(CCN1CCC2(CC2)C(O)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C23H31Cl2N3O4/c1-32-22(31)19(4-9-26-11-8-23(6-7-23)20(29)15-26)28-13-12-27(10-5-21(28)30)16-2-3-17(24)18(25)14-16/h2-3,14,19-20,29H,4-13,15H2,1H3
InChIKeyPLLYEVFWQPCJFD-UHFFFAOYSA-N
MW484.42 g/mol
LogP2.81
Rot. Bonds6

About methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate

methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate (PubChem CID 66783050) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate
PubChem CID66783050
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Namemethyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate
SMILESCOC(=O)C(CCN1CCC2(CC2)C(O)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C23H31Cl2N3O4/c1-32-22(31)19(4-9-26-11-8-23(6-7-23)20(29)15-26)28-13-12-27(10-5-21(28)30)16-2-3-17(24)18(25)14-16/h2-3,14,19-20,29H,4-13,15H2,1H3
InChIKeyPLLYEVFWQPCJFD-UHFFFAOYSA-N
XLogP2.81
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate?
The IUPAC name of methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate (CID 66783050) is methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate.
What is the SMILES notation for methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate?
The canonical SMILES for methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate is COC(=O)C(CCN1CCC2(CC2)C(O)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate?
The InChIKey is PLLYEVFWQPCJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O4/c1-32-22(31)19(4-9-26-11-8-23(6-7-23)20(29)15-26)28-13-12-27(10-5-21(28)30)16-2-3-17(24)18(25)14-16/h2-3,14,19-20,29H,4-13,15H2,1H3.
What are the key properties of methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate?
methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate has a molecular weight of 484.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate is sourced from PubChem (CID 66783050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).