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

C33H24FN5O2 — CID 166509756

IUPAC6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(-c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)cn1
InChIInChI=1S/C33H24FN5O2/c34-24-12-13-29(40)26(16-24)31(32-37-27-3-1-2-4-28(27)38-32)39-18-23-10-9-21(15-25(23)33(39)41)19-5-7-20(8-6-19)22-11-14-30(35)36-17-22/h1-17,31,40H,18H2,(H2,35,36)(H,37,38)
InChIKeyMHNPWOPJJQDDRY-UHFFFAOYSA-N
MW541.59 g/mol
LogP6.46
Rot. Bonds5

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

6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 166509756) has the molecular formula C33H24FN5O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID166509756
Molecular FormulaC33H24FN5O2
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC Name6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(-c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)cn1
InChIInChI=1S/C33H24FN5O2/c34-24-12-13-29(40)26(16-24)31(32-37-27-3-1-2-4-28(27)38-32)39-18-23-10-9-21(15-25(23)33(39)41)19-5-7-20(8-6-19)22-11-14-30(35)36-17-22/h1-17,31,40H,18H2,(H2,35,36)(H,37,38)
InChIKeyMHNPWOPJJQDDRY-UHFFFAOYSA-N
XLogP6.46
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.46
H-Bond Donors ≤ 53
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 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (CID 166509756) is 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is Nc1ccc(-c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)cn1.
What is the InChIKey of 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MHNPWOPJJQDDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN5O2/c34-24-12-13-29(40)26(16-24)31(32-37-27-3-1-2-4-28(27)38-32)39-18-23-10-9-21(15-25(23)33(39)41)19-5-7-20(8-6-19)22-11-14-30(35)36-17-22/h1-17,31,40H,18H2,(H2,35,36)(H,37,38).
What are the key properties of 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 541.59 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-amino-3-pyridinyl)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).