2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid

C19H18F3NO2 — CID 155087987

IUPAC2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1
InChIInChI=1S/C19H18F3NO2/c20-14-1-2-17-16(9-14)15(3-4-23-17)12-5-10-7-13(8-11(10)6-12)19(21,22)18(24)25/h1-4,9-13H,5-8H2,(H,24,25)/t10-,11+,12?,13?
InChIKeyXIEZSQJKEHACFD-MPEURRAXSA-N
MW349.35 g/mol
LogP4.61
Rot. Bonds3

About 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid

2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid (PubChem CID 155087987) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
PubChem CID155087987
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1
InChIInChI=1S/C19H18F3NO2/c20-14-1-2-17-16(9-14)15(3-4-23-17)12-5-10-7-13(8-11(10)6-12)19(21,22)18(24)25/h1-4,9-13H,5-8H2,(H,24,25)/t10-,11+,12?,13?
InChIKeyXIEZSQJKEHACFD-MPEURRAXSA-N
XLogP4.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)-2-methylpropanamide
CID 155087681
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
CID 155016405
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide
CID 155087691
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
CID 155016366
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-2-methylpropanoic acid
CID 121318207

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid (CID 155087987) is 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid?
The InChIKey is XIEZSQJKEHACFD-MPEURRAXSA-N. The full InChI is InChI=1S/C19H18F3NO2/c20-14-1-2-17-16(9-14)15(3-4-23-17)12-5-10-7-13(8-11(10)6-12)19(21,22)18(24)25/h1-4,9-13H,5-8H2,(H,24,25)/t10-,11+,12?,13?.
What are the key properties of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid?
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 155087987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).