1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C21H20FN3O2 — CID 135280472

IUPAC1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2cnc3ccc(-c4c(O)cccc4F)cc32)C1
InChIInChI=1S/C21H20FN3O2/c1-2-20(27)24-10-4-5-15(12-24)25-13-23-17-9-8-14(11-18(17)25)21-16(22)6-3-7-19(21)26/h2-3,6-9,11,13,15,26H,1,4-5,10,12H2
InChIKeyMKESBGTXMPBBBC-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.90
Rot. Bonds3

About 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135280472) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID135280472
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2cnc3ccc(-c4c(O)cccc4F)cc32)C1
InChIInChI=1S/C21H20FN3O2/c1-2-20(27)24-10-4-5-15(12-24)25-13-23-17-9-8-14(11-18(17)25)21-16(22)6-3-7-19(21)26/h2-3,6-9,11,13,15,26H,1,4-5,10,12H2
InChIKeyMKESBGTXMPBBBC-UHFFFAOYSA-N
XLogP3.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280348
1-[3-[3-(2-fluoro-6-hydroxyphenyl)-1,6-naphthyridin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155319217
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
CID 126491907
1-[3-[6-(2-fluorophenyl)indazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667105
1-[3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667182
1-[4-[5-(2-fluoro-6-methoxyphenyl)indazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667197
1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 150272187
(7R)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 164840078
(7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167636100
1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 122474652
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one
CID 135272457

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 135280472) is 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2cnc3ccc(-c4c(O)cccc4F)cc32)C1.
What is the InChIKey of 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MKESBGTXMPBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-2-20(27)24-10-4-5-15(12-24)25-13-23-17-9-8-14(11-18(17)25)21-16(22)6-3-7-19(21)26/h2-3,6-9,11,13,15,26H,1,4-5,10,12H2.
What are the key properties of 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 365.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).