3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one

C23H26F3NO — CID 134425482

IUPAC3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESC=Cc1cn2c(cc1=O)-c1cc(CC)c(CCC(F)(F)F)cc1CC2C(C)C
InChIInChI=1S/C23H26F3NO/c1-5-15-10-19-18(9-17(15)7-8-23(24,25)26)11-20(14(3)4)27-13-16(6-2)22(28)12-21(19)27/h6,9-10,12-14,20H,2,5,7-8,11H2,1,3-4H3
InChIKeyRYHYYFCOSQJISG-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.97
Rot. Bonds5

About 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one

3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 134425482) has the molecular formula C23H26F3NO and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID134425482
Molecular FormulaC23H26F3NO
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESC=Cc1cn2c(cc1=O)-c1cc(CC)c(CCC(F)(F)F)cc1CC2C(C)C
InChIInChI=1S/C23H26F3NO/c1-5-15-10-19-18(9-17(15)7-8-23(24,25)26)11-20(14(3)4)27-13-16(6-2)22(28)12-21(19)27/h6,9-10,12-14,20H,2,5,7-8,11H2,1,3-4H3
InChIKeyRYHYYFCOSQJISG-UHFFFAOYSA-N
XLogP5.97
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 134425482) is 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one is C=Cc1cn2c(cc1=O)-c1cc(CC)c(CCC(F)(F)F)cc1CC2C(C)C.
What is the InChIKey of 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is RYHYYFCOSQJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO/c1-5-15-10-19-18(9-17(15)7-8-23(24,25)26)11-20(14(3)4)27-13-16(6-2)22(28)12-21(19)27/h6,9-10,12-14,20H,2,5,7-8,11H2,1,3-4H3.
What are the key properties of 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 389.46 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 134425482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).