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

C35H33FN4O3 — CID 166509705

IUPAC2-[(5-fluoro-2-hydroxyphenyl)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1ccc2nc(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)[nH]c2c1
InChIInChI=1S/C35H33FN4O3/c1-39-15-13-23(14-16-39)21-3-5-22(6-4-21)24-7-8-25-20-40(35(42)28(25)17-24)33(29-18-26(36)9-12-32(29)41)34-37-30-11-10-27(43-2)19-31(30)38-34/h3-12,17-19,23,33,41H,13-16,20H2,1-2H3,(H,37,38)
InChIKeyJCGFXPPMYPNKHW-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.64
Rot. Bonds6

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

2-[(5-fluoro-2-hydroxyphenyl)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509705) has the molecular formula C35H33FN4O3 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(6-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)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID166509705
Molecular FormulaC35H33FN4O3
Molecular Weight576.67 g/mol
Exact Mass576.25
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1ccc2nc(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)[nH]c2c1
InChIInChI=1S/C35H33FN4O3/c1-39-15-13-23(14-16-39)21-3-5-22(6-4-21)24-7-8-25-20-40(35(42)28(25)17-24)33(29-18-26(36)9-12-32(29)41)34-37-30-11-10-27(43-2)19-31(30)38-34/h3-12,17-19,23,33,41H,13-16,20H2,1-2H3,(H,37,38)
InChIKeyJCGFXPPMYPNKHW-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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Related Compounds

2-[5-chloro-2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 137502080
2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995949
N-[6-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]hexyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
CID 166635451
7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one
CID 16666858
1''-(5-methoxy-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325338
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-methoxybiphenyl-4-yl)methanone
CID 44565606
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603387
N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 44525862
N-[4-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]butyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
CID 166626641
N-[3-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]propyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
CID 166630845
N-[5-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]pentyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
CID 166632136
N-[2-[[(E)-3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoyl]amino]ethyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide
CID 166635918

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(6-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)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509705) is 2-[(5-fluoro-2-hydroxyphenyl)-(6-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)-(6-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)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is COc1ccc2nc(C(c3cc(F)ccc3O)N3Cc4ccc(-c5ccc(C6CCN(C)CC6)cc5)cc4C3=O)[nH]c2c1.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is JCGFXPPMYPNKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O3/c1-39-15-13-23(14-16-39)21-3-5-22(6-4-21)24-7-8-25-20-40(35(42)28(25)17-24)33(29-18-26(36)9-12-32(29)41)34-37-30-11-10-27(43-2)19-31(30)38-34/h3-12,17-19,23,33,41H,13-16,20H2,1-2H3,(H,37,38).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(5-fluoro-2-hydroxyphenyl)-(6-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)-(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).