7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C62H60F4N8O4 — CID 167557484

IUPAC7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc([C@@H](c2cc(F)ccc2O)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)c(F)c3C2=O)[nH]1.Cc1cnc([C@H](c2cc(F)ccc2O)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)c(F)c3C2=O)[nH]1
InChIInChI=1S/2C31H30F2N4O2/c2*1-18-16-34-30(35-18)29(25-15-23(32)8-10-26(25)38)37-17-22-7-9-24(28(33)27(22)31(37)39)21-5-3-19(4-6-21)20-11-13-36(2)14-12-20/h2*3-10,15-16,20,29,38H,11-14,17H2,1-2H3,(H,34,35)/t2*29-/m10/s1
InChIKeyDEUSONYDIQRVNM-QMUMRZNJSA-N
MW1057.21 g/mol
LogP11.85
Rot. Bonds10

About 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 167557484) has the molecular formula C62H60F4N8O4 and a molecular weight of 1057.21 g/mol. Its IUPAC name is 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID167557484
Molecular FormulaC62H60F4N8O4
Molecular Weight1057.21 g/mol
Exact Mass1056.47
IUPAC Name7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc([C@@H](c2cc(F)ccc2O)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)c(F)c3C2=O)[nH]1.Cc1cnc([C@H](c2cc(F)ccc2O)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)c(F)c3C2=O)[nH]1
InChIInChI=1S/2C31H30F2N4O2/c2*1-18-16-34-30(35-18)29(25-15-23(32)8-10-26(25)38)37-17-22-7-9-24(28(33)27(22)31(37)39)21-5-3-19(4-6-21)20-11-13-36(2)14-12-20/h2*3-10,15-16,20,29,38H,11-14,17H2,1-2H3,(H,34,35)/t2*29-/m10/s1
InChIKeyDEUSONYDIQRVNM-QMUMRZNJSA-N
XLogP11.85
TPSA144.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.21
LogP ≤ 511.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 167557484) is 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is Cc1cnc([C@@H](c2cc(F)ccc2O)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)c(F)c3C2=O)[nH]1.Cc1cnc([C@H](c2cc(F)ccc2O)N2Cc3ccc(-c4ccc(C5CCN(C)CC5)cc4)c(F)c3C2=O)[nH]1.
What is the InChIKey of 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is DEUSONYDIQRVNM-QMUMRZNJSA-N. The full InChI is InChI=1S/2C31H30F2N4O2/c2*1-18-16-34-30(35-18)29(25-15-23(32)8-10-26(25)38)37-17-22-7-9-24(28(33)27(22)31(37)39)21-5-3-19(4-6-21)20-11-13-36(2)14-12-20/h2*3-10,15-16,20,29,38H,11-14,17H2,1-2H3,(H,34,35)/t2*29-/m10/s1.
What are the key properties of 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 1057.21 g/mol, XLogP of 11.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(R)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one;7-fluoro-2-[(S)-(5-fluoro-2-hydroxyphenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 167557484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).