2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C35H33FN4O3 — CID 166509772

IUPAC2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12
InChIInChI=1S/C35H33FN4O3/c1-39-16-14-23(15-17-39)21-6-8-22(9-7-21)24-10-11-25-20-40(35(42)27(25)18-24)33(28-19-26(36)12-13-30(28)41)34-37-29-4-3-5-31(43-2)32(29)38-34/h3-13,18-19,23,33,41H,14-17,20H2,1-2H3,(H,37,38)
InChIKeySRTQZGVDXQBVIS-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.64
Rot. Bonds6

About 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509772) has the molecular formula C35H33FN4O3 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID166509772
Molecular FormulaC35H33FN4O3
Molecular Weight576.67 g/mol
Exact Mass576.25
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12
InChIInChI=1S/C35H33FN4O3/c1-39-16-14-23(15-17-39)21-6-8-22(9-7-21)24-10-11-25-20-40(35(42)27(25)18-24)33(28-19-26(36)12-13-30(28)41)34-37-29-4-3-5-31(43-2)32(29)38-34/h3-13,18-19,23,33,41H,14-17,20H2,1-2H3,(H,37,38)
InChIKeySRTQZGVDXQBVIS-UHFFFAOYSA-N
XLogP6.64
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509772) is 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is COc1cccc2[nH]c(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)nc12.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is SRTQZGVDXQBVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O3/c1-39-16-14-23(15-17-39)21-6-8-22(9-7-21)24-10-11-25-20-40(35(42)27(25)18-24)33(28-19-26(36)12-13-30(28)41)34-37-29-4-3-5-31(43-2)32(29)38-34/h3-13,18-19,23,33,41H,14-17,20H2,1-2H3,(H,37,38).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 576.67 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyphenyl)-(4-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).