9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

C24H17ClF2N2O3 — CID 118719482

IUPAC9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESCOc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C24H17ClF2N2O3/c1-32-21-13-15(7-8-18(21)25)24-17-5-3-2-4-16(17)23(31)29(24)11-10-28(24)22(30)14-6-9-19(26)20(27)12-14/h2-9,12-13H,10-11H2,1H3
InChIKeyWQAHTJBZDMKQGK-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.44
Rot. Bonds3

About 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (PubChem CID 118719482) has the molecular formula C24H17ClF2N2O3 and a molecular weight of 454.86 g/mol. Its IUPAC name is 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.

Molecular Properties

Compound Name9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
PubChem CID118719482
Molecular FormulaC24H17ClF2N2O3
Molecular Weight454.86 g/mol
Exact Mass454.09
IUPAC Name9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESCOc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C24H17ClF2N2O3/c1-32-21-13-15(7-8-18(21)25)24-17-5-3-2-4-16(17)23(31)29(24)11-10-28(24)22(30)14-6-9-19(26)20(27)12-14/h2-9,12-13H,10-11H2,1H3
InChIKeyWQAHTJBZDMKQGK-UHFFFAOYSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobenzoyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59026023
9b-(4-chlorophenyl)-1-(2-methoxybenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 118724894
9b-(4-chlorophenyl)-1-(4-methylbenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 3724239
11b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-a]isoindol-7-one
CID 59026057
1-(4-fluorobenzoyl)-9b-[3-(methoxyamino)phenyl]-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 143066216
1-(6-aminopyridine-3-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025863
9b-(4-chlorophenyl)-1-(2-methoxyacetyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025950
1-(4-fluorobenzoyl)-9b-[3-(2-methoxyethoxy)phenyl]-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025809
9b-(3-bromophenyl)-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59026031
9b-(4-chlorophenyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59026070
9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025777
[9b-(4-chlorophenyl)-5-methylidene-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-phenylmethanone
CID 163638075

Frequently Asked Questions

What is the IUPAC name of 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The IUPAC name of 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (CID 118719482) is 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.
What is the SMILES notation for 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The canonical SMILES for 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is COc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The InChIKey is WQAHTJBZDMKQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O3/c1-32-21-13-15(7-8-18(21)25)24-17-5-3-2-4-16(17)23(31)29(24)11-10-28(24)22(30)14-6-9-19(26)20(27)12-14/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one has a molecular weight of 454.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(4-chloro-3-methoxyphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is sourced from PubChem (CID 118719482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).