4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile

C33H30BrClN4O4 — CID 160898789

IUPAC4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile
SMILESCC(C)Oc1ccc(-n2c(C(=O)C[C@@H](C)c3ccc(C#N)cc3)c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1
InChIInChI=1S/C33H30BrClN4O4/c1-20(2)43-26-11-9-25(10-12-26)39-31(30(40)16-21(3)23-6-4-22(18-36)5-7-23)29-19-37(14-15-38(29)33(39)42)32(41)24-8-13-27(34)28(35)17-24/h4-13,17,20-21H,14-16,19H2,1-3H3/t21-/m1/s1
InChIKeySPFOPFGASFHKKV-OAQYLSRUSA-N
MW661.98 g/mol
LogP6.75
Rot. Bonds8

About 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile

4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile (PubChem CID 160898789) has the molecular formula C33H30BrClN4O4 and a molecular weight of 661.98 g/mol. Its IUPAC name is 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile
PubChem CID160898789
Molecular FormulaC33H30BrClN4O4
Molecular Weight661.98 g/mol
Exact Mass660.11
IUPAC Name4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile
SMILESCC(C)Oc1ccc(-n2c(C(=O)C[C@@H](C)c3ccc(C#N)cc3)c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1
InChIInChI=1S/C33H30BrClN4O4/c1-20(2)43-26-11-9-25(10-12-26)39-31(30(40)16-21(3)23-6-4-22(18-36)5-7-23)29-19-37(14-15-38(29)33(39)42)32(41)24-8-13-27(34)28(35)17-24/h4-13,17,20-21H,14-16,19H2,1-3H3/t21-/m1/s1
InChIKeySPFOPFGASFHKKV-OAQYLSRUSA-N
XLogP6.75
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.98
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile with MolForge

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Related Compounds

(2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide
CID 161267829
7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285355
7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 159809389
7-(4-bromo-3-chlorobenzoyl)-N-[(6-methoxy-1-benzofuran-5-yl)methyl]-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285667
7-(3,4-dichlorobenzoyl)-3-oxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285463
1-(5-benzyl-1,3-thiazol-2-yl)-7-(4-bromo-3-chlorobenzoyl)-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 155213299
7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-N-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155302623
7-(4-bromo-3-chlorobenzoyl)-1-(5-phenyl-1,3-oxazol-2-yl)-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 155285693
N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285737
7-(4-bromo-3-chlorobenzoyl)-N-[1-[4-(cyanomethoxy)-2-fluorophenyl]ethyl]-3-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 155285451
7-(4-bromo-3-chlorobenzoyl)-2-[4-(3,3-difluorocyclobutyl)oxyphenyl]-1-(3-phenylpropanoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 158490823
N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 164739280

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile (CID 160898789) is 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile is CC(C)Oc1ccc(-n2c(C(=O)C[C@@H](C)c3ccc(C#N)cc3)c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile?
The InChIKey is SPFOPFGASFHKKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H30BrClN4O4/c1-20(2)43-26-11-9-25(10-12-26)39-31(30(40)16-21(3)23-6-4-22(18-36)5-7-23)29-19-37(14-15-38(29)33(39)42)32(41)24-8-13-27(34)28(35)17-24/h4-13,17,20-21H,14-16,19H2,1-3H3/t21-/m1/s1.
What are the key properties of 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile?
4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile has a molecular weight of 661.98 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]benzonitrile is sourced from PubChem (CID 160898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).