(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one

C20H22ClF2NO3 — CID 167131602

IUPAC(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
SMILESO=C(/C=C/CC1(O)CCCC(F)(F)C1)c1cc(CCO)n2cccc(Cl)c12
InChIInChI=1S/C20H22ClF2NO3/c21-16-4-2-10-24-14(6-11-25)12-15(18(16)24)17(26)5-1-7-19(27)8-3-9-20(22,23)13-19/h1-2,4-5,10,12,25,27H,3,6-9,11,13H2/b5-1+
InChIKeyRJUVDFPBMIXBAJ-ORCRQEGFSA-N
MW397.85 g/mol
LogP4.20
Rot. Bonds6

About (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one

(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one (PubChem CID 167131602) has the molecular formula C20H22ClF2NO3 and a molecular weight of 397.85 g/mol. Its IUPAC name is (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
PubChem CID167131602
Molecular FormulaC20H22ClF2NO3
Molecular Weight397.85 g/mol
Exact Mass397.13
IUPAC Name(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
SMILESO=C(/C=C/CC1(O)CCCC(F)(F)C1)c1cc(CCO)n2cccc(Cl)c12
InChIInChI=1S/C20H22ClF2NO3/c21-16-4-2-10-24-14(6-11-25)12-15(18(16)24)17(26)5-1-7-19(27)8-3-9-20(22,23)13-19/h1-2,4-5,10,12,25,27H,3,6-9,11,13H2/b5-1+
InChIKeyRJUVDFPBMIXBAJ-ORCRQEGFSA-N
XLogP4.20
TPSA61.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one
CID 167131685
1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluorocyclohexyl)propan-1-one
CID 159043433
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-[(1R)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-[(1S)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-[(1S)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 158439027
8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118693014
(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one
CID 167131659
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
CID 145010917
1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
CID 167131653
8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 174014228
8-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118861259
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
CID 145010897
8-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(oxolan-3-ylmethyl)indolizine-1-carboxamide
CID 118693032
1-(8-chloro-3-cyclobutylindolizin-1-yl)-3-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]propan-1-one;1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(4,4,4-trideuteriobutyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 162025084

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one?
The IUPAC name of (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one (CID 167131602) is (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one is O=C(/C=C/CC1(O)CCCC(F)(F)C1)c1cc(CCO)n2cccc(Cl)c12.
What is the InChIKey of (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one?
The InChIKey is RJUVDFPBMIXBAJ-ORCRQEGFSA-N. The full InChI is InChI=1S/C20H22ClF2NO3/c21-16-4-2-10-24-14(6-11-25)12-15(18(16)24)17(26)5-1-7-19(27)8-3-9-20(22,23)13-19/h1-2,4-5,10,12,25,27H,3,6-9,11,13H2/b5-1+.
What are the key properties of (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one?
(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one has a molecular weight of 397.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one is sourced from PubChem (CID 167131602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).