(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

C20H18FN3O3 — CID 138658047

IUPAC(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
SMILESCC1(C)CC[C@H]2[C@@H]1n1cc(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)/t13-,18-/m0/s1
InChIKeyUZIRTSNAEGHRMW-UGSOOPFHSA-N
MW367.38 g/mol
LogP3.62
Rot. Bonds1

About (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

(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 (PubChem CID 138658047) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138658047
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(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
SMILESCC1(C)CC[C@H]2[C@@H]1n1cc(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)/t13-,18-/m0/s1
InChIKeyUZIRTSNAEGHRMW-UGSOOPFHSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@H]2[C@@H]1n1cc(C(=O)O)c(=O)cc1-c1c3cccc(F)c3nn12.
What is the InChIKey of (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?
The InChIKey is UZIRTSNAEGHRMW-UGSOOPFHSA-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)/t13-,18-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 138658047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).