2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C31H31FN4O — CID 164883956

IUPAC2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(C(c2cccc(F)c2)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)cc3C2=O)[nH]1
InChIInChI=1S/C31H31FN4O/c1-20-18-33-30(34-20)29(25-4-3-5-27(32)16-25)36-19-26-11-10-24(17-28(26)31(36)37)22-8-6-21(7-9-22)23-12-14-35(2)15-13-23/h3-11,16-18,23,29H,12-15,19H2,1-2H3,(H,33,34)
InChIKeyFQGAAKIUMGJPHZ-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.08
Rot. Bonds5

About 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 164883956) has the molecular formula C31H31FN4O and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID164883956
Molecular FormulaC31H31FN4O
Molecular Weight494.61 g/mol
Exact Mass494.25
IUPAC Name2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(C(c2cccc(F)c2)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)cc3C2=O)[nH]1
InChIInChI=1S/C31H31FN4O/c1-20-18-33-30(34-20)29(25-4-3-5-27(32)16-25)36-19-26-11-10-24(17-28(26)31(36)37)22-8-6-21(7-9-22)23-12-14-35(2)15-13-23/h3-11,16-18,23,29H,12-15,19H2,1-2H3,(H,33,34)
InChIKeyFQGAAKIUMGJPHZ-UHFFFAOYSA-N
XLogP6.08
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 164883956) is 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is Cc1cnc(C(c2cccc(F)c2)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)cc3C2=O)[nH]1.
What is the InChIKey of 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is FQGAAKIUMGJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O/c1-20-18-33-30(34-20)29(25-4-3-5-27(32)16-25)36-19-26-11-10-24(17-28(26)31(36)37)22-8-6-21(7-9-22)23-12-14-35(2)15-13-23/h3-11,16-18,23,29H,12-15,19H2,1-2H3,(H,33,34).
What are the key properties of 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 494.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).