1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine

C24H25F3N2 — CID 155062331

IUPAC1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine
SMILESC=Cc1cc(F)c(C2c3cc4ccccn4c3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C24H25F3N2/c1-5-16-11-19(25)22(20(26)12-16)23-18-13-17-8-6-7-9-28(17)21(18)10-15(2)29(23)14-24(3,4)27/h5-9,11-13,15,23H,1,10,14H2,2-4H3
InChIKeySJLHXQDLKMOKOR-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.94
Rot. Bonds4

About 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine

1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine (PubChem CID 155062331) has the molecular formula C24H25F3N2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine.

Molecular Properties

Compound Name1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine
PubChem CID155062331
Molecular FormulaC24H25F3N2
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine
SMILESC=Cc1cc(F)c(C2c3cc4ccccn4c3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C24H25F3N2/c1-5-16-11-19(25)22(20(26)12-16)23-18-13-17-8-6-7-9-28(17)21(18)10-15(2)29(23)14-24(3,4)27/h5-9,11-13,15,23H,1,10,14H2,2-4H3
InChIKeySJLHXQDLKMOKOR-UHFFFAOYSA-N
XLogP5.94
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine?
The IUPAC name of 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine (CID 155062331) is 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine.
What is the SMILES notation for 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine?
The canonical SMILES for 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine is C=Cc1cc(F)c(C2c3cc4ccccn4c3CC(C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine?
The InChIKey is SJLHXQDLKMOKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2/c1-5-16-11-19(25)22(20(26)12-16)23-18-13-17-8-6-7-9-28(17)21(18)10-15(2)29(23)14-24(3,4)27/h5-9,11-13,15,23H,1,10,14H2,2-4H3.
What are the key properties of 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine?
1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine has a molecular weight of 398.47 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine is sourced from PubChem (CID 155062331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).