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

C31H25FN4O3 — CID 166509733

IUPAC6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(OC4CNC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C31H25FN4O3/c32-21-9-12-28(37)25(14-21)29(30-34-26-3-1-2-4-27(26)35-30)36-17-20-6-5-19(13-24(20)31(36)38)18-7-10-22(11-8-18)39-23-15-33-16-23/h1-14,23,29,33,37H,15-17H2,(H,34,35)
InChIKeyMWDFKNJWXKJPGY-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.17
Rot. Bonds6

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

6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 166509733) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID166509733
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Name6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(OC4CNC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C31H25FN4O3/c32-21-9-12-28(37)25(14-21)29(30-34-26-3-1-2-4-27(26)35-30)36-17-20-6-5-19(13-24(20)31(36)38)18-7-10-22(11-8-18)39-23-15-33-16-23/h1-14,23,29,33,37H,15-17H2,(H,34,35)
InChIKeyMWDFKNJWXKJPGY-UHFFFAOYSA-N
XLogP5.17
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.17
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-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (CID 166509733) is 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is O=C1c2cc(-c3ccc(OC4CNC4)cc3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MWDFKNJWXKJPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c32-21-9-12-28(37)25(14-21)29(30-34-26-3-1-2-4-27(26)35-30)36-17-20-6-5-19(13-24(20)31(36)38)18-7-10-22(11-8-18)39-23-15-33-16-23/h1-14,23,29,33,37H,15-17H2,(H,34,35).
What are the key properties of 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 520.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azetidin-3-yloxy)phenyl]-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).