1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane

C21H29ClFNO2 — CID 145010897

IUPAC1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
SMILESCC1CCC(C)(F)CC1.COCCc1cc(C(C)=O)c2c(Cl)cccn12
InChIInChI=1S/C13H14ClNO2.C8H15F/c1-9(16)11-8-10(5-7-17-2)15-6-3-4-12(14)13(11)15;1-7-3-5-8(2,9)6-4-7/h3-4,6,8H,5,7H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyOHYGBZWTJCOANR-UHFFFAOYSA-N
MW381.92 g/mol
LogP5.91
Rot. Bonds4

About 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane

1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane (PubChem CID 145010897) has the molecular formula C21H29ClFNO2 and a molecular weight of 381.92 g/mol. Its IUPAC name is 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane.

Molecular Properties

Compound Name1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
PubChem CID145010897
Molecular FormulaC21H29ClFNO2
Molecular Weight381.92 g/mol
Exact Mass381.19
IUPAC Name1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
SMILESCC1CCC(C)(F)CC1.COCCc1cc(C(C)=O)c2c(Cl)cccn12
InChIInChI=1S/C13H14ClNO2.C8H15F/c1-9(16)11-8-10(5-7-17-2)15-6-3-4-12(14)13(11)15;1-7-3-5-8(2,9)6-4-7/h3-4,6,8H,5,7H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyOHYGBZWTJCOANR-UHFFFAOYSA-N
XLogP5.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.92
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone
CID 145010898
8-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118861259
(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-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118693014
8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 174014228
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
CID 145010917
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
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(2-methoxyethyl)-8-methylindolizine-1-carboxamide
CID 118861251
3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one
CID 158773494
1-(8-chloro-3-phenylindolizin-1-yl)ethanone;1,3-dimethylcyclohexan-1-ol
CID 145010894
1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
CID 167131653
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-(1-hydroxypropan-2-yl)indolizine-1-carboxamide
CID 118861342

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane?
The IUPAC name of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane (CID 145010897) is 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane.
What is the SMILES notation for 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane?
The canonical SMILES for 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane is CC1CCC(C)(F)CC1.COCCc1cc(C(C)=O)c2c(Cl)cccn12.
What is the InChIKey of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane?
The InChIKey is OHYGBZWTJCOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2.C8H15F/c1-9(16)11-8-10(5-7-17-2)15-6-3-4-12(14)13(11)15;1-7-3-5-8(2,9)6-4-7/h3-4,6,8H,5,7H2,1-2H3;7H,3-6H2,1-2H3.
What are the key properties of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane?
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane has a molecular weight of 381.92 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane is sourced from PubChem (CID 145010897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).