1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one

C22H27ClN4O3S — CID 123701977

IUPAC1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one
SMILESCCC(C)n1c2c(nc(NCc3ccc(S(C)(=O)=O)cc3)c1=O)C=NC(Cl)=CCC2C
InChIInChI=1S/C22H27ClN4O3S/c1-5-15(3)27-20-14(2)6-11-19(23)24-13-18(20)26-21(22(27)28)25-12-16-7-9-17(10-8-16)31(4,29)30/h7-11,13-15H,5-6,12H2,1-4H3,(H,25,26)
InChIKeyHJUGSHDRALYIFB-UHFFFAOYSA-N
MW463.00 g/mol
LogP4.24
Rot. Bonds6

About 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one

1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one (PubChem CID 123701977) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one
PubChem CID123701977
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one
SMILESCCC(C)n1c2c(nc(NCc3ccc(S(C)(=O)=O)cc3)c1=O)C=NC(Cl)=CCC2C
InChIInChI=1S/C22H27ClN4O3S/c1-5-15(3)27-20-14(2)6-11-19(23)24-13-18(20)26-21(22(27)28)25-12-16-7-9-17(10-8-16)31(4,29)30/h7-11,13-15H,5-6,12H2,1-4H3,(H,25,26)
InChIKeyHJUGSHDRALYIFB-UHFFFAOYSA-N
XLogP4.24
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one?
The IUPAC name of 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one (CID 123701977) is 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one.
What is the SMILES notation for 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one?
The canonical SMILES for 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one is CCC(C)n1c2c(nc(NCc3ccc(S(C)(=O)=O)cc3)c1=O)C=NC(Cl)=CCC2C.
What is the InChIKey of 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one?
The InChIKey is HJUGSHDRALYIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-5-15(3)27-20-14(2)6-11-19(23)24-13-18(20)26-21(22(27)28)25-12-16-7-9-17(10-8-16)31(4,29)30/h7-11,13-15H,5-6,12H2,1-4H3,(H,25,26).
What are the key properties of 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one?
1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one has a molecular weight of 463.00 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one is sourced from PubChem (CID 123701977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).