19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate

C26H26F4N2O4 — CID 86604969

IUPAC19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC[NH2+]Cc1cc(F)ccc1-3.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H25FN2O2.C2HF3O2/c25-18-7-9-19-17(12-18)14-26-10-11-27-21-13-16(24(28)29)6-8-20(21)22(23(19)27)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h6-9,12-13,15,26H,1-5,10-11,14H2,(H,28,29);(H,6,7)
InChIKeyZFXBCKAZWOQGTH-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.57
Rot. Bonds2

About 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate

19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 86604969) has the molecular formula C26H26F4N2O4 and a molecular weight of 506.50 g/mol. Its IUPAC name is 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID86604969
Molecular FormulaC26H26F4N2O4
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Name19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC[NH2+]Cc1cc(F)ccc1-3.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H25FN2O2.C2HF3O2/c25-18-7-9-19-17(12-18)14-26-10-11-27-21-13-16(24(28)29)6-8-20(21)22(23(19)27)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h6-9,12-13,15,26H,1-5,10-11,14H2,(H,28,29);(H,6,7)
InChIKeyZFXBCKAZWOQGTH-UHFFFAOYSA-N
XLogP3.57
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate with MolForge

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Related Compounds

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CID 157061369
9-[2-(diethylamino)ethyl]-5-fluoro-19-[(1R,2S)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68937599
3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25269188
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
CID 58765233
3-chloro-13-cyclohexyl-5-[(E)-2-piperidin-1-ylethenyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
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13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate
CID 68509110
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate?
The IUPAC name of 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate (CID 86604969) is 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC[NH2+]Cc1cc(F)ccc1-3.O=C([O-])C(F)(F)F.
What is the InChIKey of 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate?
The InChIKey is ZFXBCKAZWOQGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2.C2HF3O2/c25-18-7-9-19-17(12-18)14-26-10-11-27-21-13-16(24(28)29)6-8-20(21)22(23(19)27)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h6-9,12-13,15,26H,1-5,10-11,14H2,(H,28,29);(H,6,7).
What are the key properties of 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate?
19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 506.50 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-5-fluoro-12-aza-9-azoniatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 86604969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).