(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one

C22H24ClF2NO2 — CID 167131659

IUPAC(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one
SMILESO=C(/C=C/CC1CCCC(F)(F)C1)c1cc(C2CCCO2)n2cccc(Cl)c12
InChIInChI=1S/C22H24ClF2NO2/c23-17-7-3-11-26-18(20-9-4-12-28-20)13-16(21(17)26)19(27)8-1-5-15-6-2-10-22(24,25)14-15/h1,3,7-8,11,13,15,20H,2,4-6,9-10,12,14H2/b8-1+
InChIKeyLFNGKKZILGBOKX-UNXLUWIOSA-N
MW407.89 g/mol
LogP6.40
Rot. Bonds5

About (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one

(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one (PubChem CID 167131659) has the molecular formula C22H24ClF2NO2 and a molecular weight of 407.89 g/mol. Its IUPAC name is (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one
PubChem CID167131659
Molecular FormulaC22H24ClF2NO2
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC Name(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one
SMILESO=C(/C=C/CC1CCCC(F)(F)C1)c1cc(C2CCCO2)n2cccc(Cl)c12
InChIInChI=1S/C22H24ClF2NO2/c23-17-7-3-11-26-18(20-9-4-12-28-20)13-16(21(17)26)19(27)8-1-5-15-6-2-10-22(24,25)14-15/h1,3,7-8,11,13,15,20H,2,4-6,9-10,12,14H2/b8-1+
InChIKeyLFNGKKZILGBOKX-UNXLUWIOSA-N
XLogP6.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.89
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluorocyclohexyl)propan-1-one
CID 159043433
(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
CID 167131602
(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
8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
CID 118693097
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]indolizine-1-carboxamide;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-(3,3-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]propan-1-one
CID 157081558
8-chloro-3-cyclobutyl-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]indolizine-1-carboxamide
CID 118693067
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-(1-hydroxypropan-2-yl)indolizine-1-carboxamide
CID 118861342
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-(2,3-dihydrofuran-4-yl)indolizine-1-carboxamide
CID 118693027
8-chloro-N-[(3-methylcyclohexyl)methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
CID 145010883
8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
CID 167131689
8-chloro-3-(oxolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117146489
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one?
The IUPAC name of (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one (CID 167131659) is (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one is O=C(/C=C/CC1CCCC(F)(F)C1)c1cc(C2CCCO2)n2cccc(Cl)c12.
What is the InChIKey of (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one?
The InChIKey is LFNGKKZILGBOKX-UNXLUWIOSA-N. The full InChI is InChI=1S/C22H24ClF2NO2/c23-17-7-3-11-26-18(20-9-4-12-28-20)13-16(21(17)26)19(27)8-1-5-15-6-2-10-22(24,25)14-15/h1,3,7-8,11,13,15,20H,2,4-6,9-10,12,14H2/b8-1+.
What are the key properties of (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one?
(E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one has a molecular weight of 407.89 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[8-chloro-3-(oxolan-2-yl)indolizin-1-yl]-4-(3,3-difluorocyclohexyl)but-2-en-1-one is sourced from PubChem (CID 167131659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).