1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol

C22H30ClFN2O2 — CID 167131653

IUPAC1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
SMILESC=C(NCC1(O)CCCC(C)(F)C1)c1cc(CCOCC)n2cccc(Cl)c12
InChIInChI=1S/C22H30ClFN2O2/c1-4-28-12-8-17-13-18(20-19(23)7-5-11-26(17)20)16(2)25-15-22(27)10-6-9-21(3,24)14-22/h5,7,11,13,25,27H,2,4,6,8-10,12,14-15H2,1,3H3
InChIKeyKJAFWWOTGZDNAV-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.77
Rot. Bonds8

About 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol

1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol (PubChem CID 167131653) has the molecular formula C22H30ClFN2O2 and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
PubChem CID167131653
Molecular FormulaC22H30ClFN2O2
Molecular Weight408.95 g/mol
Exact Mass408.20
IUPAC Name1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
SMILESC=C(NCC1(O)CCCC(C)(F)C1)c1cc(CCOCC)n2cccc(Cl)c12
InChIInChI=1S/C22H30ClFN2O2/c1-4-28-12-8-17-13-18(20-19(23)7-5-11-26(17)20)16(2)25-15-22(27)10-6-9-21(3,24)14-22/h5,7,11,13,25,27H,2,4,6,8-10,12,14-15H2,1,3H3
InChIKeyKJAFWWOTGZDNAV-UHFFFAOYSA-N
XLogP4.77
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118693014
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]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
CID 145010917
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(2-methoxyethyl)-8-methylindolizine-1-carboxamide
CID 118861251
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
CID 145010897
8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 174014228
(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
CID 167131602
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
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
(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-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(oxolan-3-ylmethyl)indolizine-1-carboxamide
CID 118693032
1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluorocyclohexyl)propan-1-one
CID 159043433

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol (CID 167131653) is 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol is C=C(NCC1(O)CCCC(C)(F)C1)c1cc(CCOCC)n2cccc(Cl)c12.
What is the InChIKey of 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol?
The InChIKey is KJAFWWOTGZDNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN2O2/c1-4-28-12-8-17-13-18(20-19(23)7-5-11-26(17)20)16(2)25-15-22(27)10-6-9-21(3,24)14-22/h5,7,11,13,25,27H,2,4,6,8-10,12,14-15H2,1,3H3.
What are the key properties of 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol?
1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol has a molecular weight of 408.95 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol is sourced from PubChem (CID 167131653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).