6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

C30H32F5N3O2+2 — CID 91085695

IUPAC6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C1(C)C(C3C[n+]4c(c[nH]c4C)C(=O)O3)C21CC
InChIInChI=1S/C30H31F5N3O2/c1-5-7-8-9-17-10-11-38-20(12-17)23-18(13-19(31)24(25(23)32)30(33,34)35)28(4)26(29(28,38)6-2)22-15-37-16(3)36-14-21(37)27(39)40-22/h10-14,22,26H,5-9,15H2,1-4H3/q+1/p+1
InChIKeyVNDHUFCMKIUBQZ-UHFFFAOYSA-O
MW561.60 g/mol
LogP5.84
Rot. Bonds6

About 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91085695) has the molecular formula C30H32F5N3O2+2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91085695
Molecular FormulaC30H32F5N3O2+2
Molecular Weight561.60 g/mol
Exact Mass561.24
IUPAC Name6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C1(C)C(C3C[n+]4c(c[nH]c4C)C(=O)O3)C21CC
InChIInChI=1S/C30H31F5N3O2/c1-5-7-8-9-17-10-11-38-20(12-17)23-18(13-19(31)24(25(23)32)30(33,34)35)28(4)26(29(28,38)6-2)22-15-37-16(3)36-14-21(37)27(39)40-22/h10-14,22,26H,5-9,15H2,1-4H3/q+1/p+1
InChIKeyVNDHUFCMKIUBQZ-UHFFFAOYSA-O
XLogP5.84
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one with MolForge

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Related Compounds

3-[7-Ethyl-9,11-difluoro-2-methyl-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90703545
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90758733
6-[6,6-diethyl-9,11-difluoro-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 90888177
[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
CID 90893262
6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 90896397
[2,4-diethyl-7,9-difluoro-13-hexyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]methyl 3-methyl-1H-imidazol-3-ium-2-carboxylate
CID 90951414
3-(1,2-Dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-4-ethyl-7,9-difluoro-2-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-8-carbonitrile
CID 90983417
2,4-Diethyl-7,9-difluoro-6',13-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
CID 90984730
1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91199334
6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91219238
5-[[7,9-Difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91219535
6-[7,9-difluoro-4-methyl-2-prop-1-en-2-yl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91228393

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (CID 91085695) is 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is CCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C1(C)C(C3C[n+]4c(c[nH]c4C)C(=O)O3)C21CC.
What is the InChIKey of 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is VNDHUFCMKIUBQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31F5N3O2/c1-5-7-8-9-17-10-11-38-20(12-17)23-18(13-19(31)24(25(23)32)30(33,34)35)28(4)26(29(28,38)6-2)22-15-37-16(3)36-14-21(37)27(39)40-22/h10-14,22,26H,5-9,15H2,1-4H3/q+1/p+1.
What are the key properties of 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 561.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).