2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid

C24H29FN2O3 — CID 141136654

IUPAC2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid
SMILESCCCCCCCNC(=O)N(C)c1c2c(F)cc(-c3ccccc3)c1C2CC(=O)O
InChIInChI=1S/C24H29FN2O3/c1-3-4-5-6-10-13-26-24(30)27(2)23-21-17(16-11-8-7-9-12-16)14-19(25)22(23)18(21)15-20(28)29/h7-9,11-12,14,18H,3-6,10,13,15H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyORWRXNDSFRVEFO-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.53
Rot. Bonds10

About 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid

2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid (PubChem CID 141136654) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid
PubChem CID141136654
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid
SMILESCCCCCCCNC(=O)N(C)c1c2c(F)cc(-c3ccccc3)c1C2CC(=O)O
InChIInChI=1S/C24H29FN2O3/c1-3-4-5-6-10-13-26-24(30)27(2)23-21-17(16-11-8-7-9-12-16)14-19(25)22(23)18(21)15-20(28)29/h7-9,11-12,14,18H,3-6,10,13,15H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyORWRXNDSFRVEFO-UHFFFAOYSA-N
XLogP5.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid?
The IUPAC name of 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid (CID 141136654) is 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid is CCCCCCCNC(=O)N(C)c1c2c(F)cc(-c3ccccc3)c1C2CC(=O)O.
What is the InChIKey of 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid?
The InChIKey is ORWRXNDSFRVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-3-4-5-6-10-13-26-24(30)27(2)23-21-17(16-11-8-7-9-12-16)14-19(25)22(23)18(21)15-20(28)29/h7-9,11-12,14,18H,3-6,10,13,15H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid?
2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid has a molecular weight of 412.51 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-7-[heptylcarbamoyl(methyl)amino]-4-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]acetic acid is sourced from PubChem (CID 141136654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).