18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid

C20H18FN3O3 — CID 135365580

IUPAC18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
SMILESCC1(C)CCC2C1n1cc(C(=O)O)c(=O)cc1-c1c3cccc(F)c3nn12
InChIInChI=1S/C20H18FN3O3/c1-20(2)7-6-13-18(20)23-9-11(19(26)27)15(25)8-14(23)17-10-4-3-5-12(21)16(10)22-24(13)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,26,27)
InChIKeyUZIRTSNAEGHRMW-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.62
Rot. Bonds1

About 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid

18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid (PubChem CID 135365580) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
PubChem CID135365580
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
SMILESCC1(C)CCC2C1n1cc(C(=O)O)c(=O)cc1-c1c3cccc(F)c3nn12
InChIInChI=1S/C20H18FN3O3/c1-20(2)7-6-13-18(20)23-9-11(19(26)27)15(25)8-14(23)17-10-4-3-5-12(21)16(10)22-24(13)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,26,27)
InChIKeyUZIRTSNAEGHRMW-UHFFFAOYSA-N
XLogP3.62
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid with MolForge

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Related Compounds

6,7-Dihydro-2h-pyrido[2',1':3,4]pyrazino[1,2-b]indazole-3-carboxylic acid
CID 175866075
Ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
CID 135365639
18-Fluoro-5,5-dimethyl-9-propanoyl-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaen-10-one
CID 138657942
(2R,6S)-18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
CID 138658046
(2S,6R)-18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
CID 138658047
(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585210
(8R)-8-tert-butyl-3-(3-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585211
(8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585212
(8R)-8-tert-butyl-3-fluoro-4-(4-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585221
(8R)-8-tert-butyl-4-cyclopropyl-3-(3-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585222
(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585226
3,4-Bis(2-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585229

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
The IUPAC name of 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid (CID 135365580) is 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid.
What is the SMILES notation for 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
The canonical SMILES for 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid is CC1(C)CCC2C1n1cc(C(=O)O)c(=O)cc1-c1c3cccc(F)c3nn12.
What is the InChIKey of 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
The InChIKey is UZIRTSNAEGHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-20(2)7-6-13-18(20)23-9-11(19(26)27)15(25)8-14(23)17-10-4-3-5-12(21)16(10)22-24(13)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,26,27).
What are the key properties of 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid is sourced from PubChem (CID 135365580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).