sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate

C23H26F2NNaO2 — CID 143368926

IUPACsodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate
SMILESCN1CCC(C(=O)[O-])C1.FCC[C@H]1Cc2cc(F)ccc2Cc2ccccc21.[Na+]
InChIInChI=1S/C17H16F2.C6H11NO2.Na/c18-8-7-14-10-15-11-16(19)6-5-12(15)9-13-3-1-2-4-17(13)14;1-7-3-2-5(4-7)6(8)9;/h1-6,11,14H,7-10H2;5H,2-4H2,1H3,(H,8,9);/q;;+1/p-1/t14-;;/m0../s1
InChIKeyIKRQFFSVWQOMQS-UTLKBRERSA-M
MW409.45 g/mol
LogP0.11
Rot. Bonds3

About sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate

sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate (PubChem CID 143368926) has the molecular formula C23H26F2NNaO2 and a molecular weight of 409.45 g/mol. Its IUPAC name is sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namesodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate
PubChem CID143368926
Molecular FormulaC23H26F2NNaO2
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namesodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate
SMILESCN1CCC(C(=O)[O-])C1.FCC[C@H]1Cc2cc(F)ccc2Cc2ccccc21.[Na+]
InChIInChI=1S/C17H16F2.C6H11NO2.Na/c18-8-7-14-10-15-11-16(19)6-5-12(15)9-13-3-1-2-4-17(13)14;1-7-3-2-5(4-7)6(8)9;/h1-6,11,14H,7-10H2;5H,2-4H2,1H3,(H,8,9);/q;;+1/p-1/t14-;;/m0../s1
InChIKeyIKRQFFSVWQOMQS-UTLKBRERSA-M
XLogP0.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

N,N-dimethylmethanamine;2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanamine
CID 143335823
2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
CID 143151836
2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate
CID 19591955
1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carbonyl chloride
CID 59827039
[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol
CID 143335812
1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid
CID 59827023
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
(2R,7S)-4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 86736419
[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate
CID 143335863
4-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63236434
N-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)hydroxylamine
CID 88828717
3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 83985117

Frequently Asked Questions

What is the IUPAC name of sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate?
The IUPAC name of sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate (CID 143368926) is sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate is CN1CCC(C(=O)[O-])C1.FCC[C@H]1Cc2cc(F)ccc2Cc2ccccc21.[Na+].
What is the InChIKey of sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate?
The InChIKey is IKRQFFSVWQOMQS-UTLKBRERSA-M. The full InChI is InChI=1S/C17H16F2.C6H11NO2.Na/c18-8-7-14-10-15-11-16(19)6-5-12(15)9-13-3-1-2-4-17(13)14;1-7-3-2-5(4-7)6(8)9;/h1-6,11,14H,7-10H2;5H,2-4H2,1H3,(H,8,9);/q;;+1/p-1/t14-;;/m0../s1.
What are the key properties of sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate?
sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 143368926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).