2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one

C27H23FN4O2 — CID 146387420

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
SMILESO=C1c2cc(C3=CCNCC3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C27H23FN4O2/c28-19-7-8-24(33)21(14-19)25(26-30-22-3-1-2-4-23(22)31-26)32-15-18-6-5-17(13-20(18)27(32)34)16-9-11-29-12-10-16/h1-9,13-14,25,29,33H,10-12,15H2,(H,30,31)
InChIKeySPBARWOZVVDGQE-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.53
Rot. Bonds4

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

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one (PubChem CID 146387420) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
PubChem CID146387420
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
SMILESO=C1c2cc(C3=CCNCC3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C27H23FN4O2/c28-19-7-8-24(33)21(14-19)25(26-30-22-3-1-2-4-23(22)31-26)32-15-18-6-5-17(13-20(18)27(32)34)16-9-11-29-12-10-16/h1-9,13-14,25,29,33H,10-12,15H2,(H,30,31)
InChIKeySPBARWOZVVDGQE-UHFFFAOYSA-N
XLogP4.53
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one (CID 146387420) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one is O=C1c2cc(C3=CCNCC3)ccc2CN1C(c1nc2ccccc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
The InChIKey is SPBARWOZVVDGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c28-19-7-8-24(33)21(14-19)25(26-30-22-3-1-2-4-23(22)31-26)32-15-18-6-5-17(13-20(18)27(32)34)16-9-11-29-12-10-16/h1-9,13-14,25,29,33H,10-12,15H2,(H,30,31).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one has a molecular weight of 454.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 146387420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).