azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione

C26H25Cl2FN2O7S — CID 66935325

IUPACazepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1CC1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2F)C1=O.O=C1CCNC(=O)CC1
InChIInChI=1S/C20H16Cl2FNO5S.C6H9NO2/c1-29-16-4-2-13(21)7-11(16)6-12-10-24-18(25)9-20(24,19(12)26)30(27,28)17-5-3-14(22)8-15(17)23;8-5-1-2-6(9)7-4-3-5/h2-5,7-8,12H,6,9-10H2,1H3;1-4H2,(H,7,9)
InChIKeyZCDLQCWDGXBIME-UHFFFAOYSA-N
MW599.46 g/mol
LogP3.14
Rot. Bonds5

About azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione

azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66935325) has the molecular formula C26H25Cl2FN2O7S and a molecular weight of 599.46 g/mol. Its IUPAC name is azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

Compound Nameazepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
PubChem CID66935325
Molecular FormulaC26H25Cl2FN2O7S
Molecular Weight599.46 g/mol
Exact Mass598.07
IUPAC Nameazepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1CC1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2F)C1=O.O=C1CCNC(=O)CC1
InChIInChI=1S/C20H16Cl2FNO5S.C6H9NO2/c1-29-16-4-2-13(21)7-11(16)6-12-10-24-18(25)9-20(24,19(12)26)30(27,28)17-5-3-14(22)8-15(17)23;8-5-1-2-6(9)7-4-3-5/h2-5,7-8,12H,6,9-10H2,1H3;1-4H2,(H,7,9)
InChIKeyZCDLQCWDGXBIME-UHFFFAOYSA-N
XLogP3.14
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione with MolForge

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Related Compounds

azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66934926
3-[(5-chloro-2-ethoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935490
azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935108
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
CID 70922310
4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
CID 8548890
3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
CID 82159776
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
3-amino-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 82160149
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215

Frequently Asked Questions

What is the IUPAC name of azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The IUPAC name of azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione (CID 66935325) is azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione.
What is the SMILES notation for azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The canonical SMILES for azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione is COc1ccc(Cl)cc1CC1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2F)C1=O.O=C1CCNC(=O)CC1.
What is the InChIKey of azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The InChIKey is ZCDLQCWDGXBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FNO5S.C6H9NO2/c1-29-16-4-2-13(21)7-11(16)6-12-10-24-18(25)9-20(24,19(12)26)30(27,28)17-5-3-14(22)8-15(17)23;8-5-1-2-6(9)7-4-3-5/h2-5,7-8,12H,6,9-10H2,1H3;1-4H2,(H,7,9).
What are the key properties of azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 599.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-2,5-dione;5-(4-chloro-2-fluorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66935325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).