6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

C32H36F5N3O2+2 — CID 91397620

IUPAC6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCC=CCC(C)CCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1C[n+]3c[nH]cc3C(=O)O1)C2(CC)CC
InChIInChI=1S/C32H35F5N3O2/c1-5-8-9-19(4)10-11-20-12-13-40-23(14-20)26-21(15-22(33)28(29(26)34)32(35,36)37)27(31(40,6-2)7-3)25-17-39-18-38-16-24(39)30(41)42-25/h5,8,12-16,18-19,25,27H,6-7,9-11,17H2,1-4H3/q+1/p+1
InChIKeyMMTFTNHIWGOSLJ-UHFFFAOYSA-O
MW589.65 g/mol
LogP6.94
Rot. Bonds8

About 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91397620) has the molecular formula C32H36F5N3O2+2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91397620
Molecular FormulaC32H36F5N3O2+2
Molecular Weight589.65 g/mol
Exact Mass589.27
IUPAC Name6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCC=CCC(C)CCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1C[n+]3c[nH]cc3C(=O)O1)C2(CC)CC
InChIInChI=1S/C32H35F5N3O2/c1-5-8-9-19(4)10-11-20-12-13-40-23(14-20)26-21(15-22(33)28(29(26)34)32(35,36)37)27(31(40,6-2)7-3)25-17-39-18-38-16-24(39)30(41)42-25/h5,8,12-16,18-19,25,27H,6-7,9-11,17H2,1-4H3/q+1/p+1
InChIKeyMMTFTNHIWGOSLJ-UHFFFAOYSA-O
XLogP6.94
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (CID 91397620) is 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is CC=CCC(C)CCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1C[n+]3c[nH]cc3C(=O)O1)C2(CC)CC.
What is the InChIKey of 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is MMTFTNHIWGOSLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35F5N3O2/c1-5-8-9-19(4)10-11-20-12-13-40-23(14-20)26-21(15-22(33)28(29(26)34)32(35,36)37)27(31(40,6-2)7-3)25-17-39-18-38-16-24(39)30(41)42-25/h5,8,12-16,18-19,25,27H,6-7,9-11,17H2,1-4H3/q+1/p+1.
What are the key properties of 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 589.65 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91397620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).