[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone

C17H19F2NO — CID 98672598

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCCc2cc(F)c(F)cc21
InChIInChI=1S/C17H19F2NO/c18-14-8-12-2-1-5-20(16(12)9-15(14)19)17(21)13-7-10-3-4-11(13)6-10/h8-11,13H,1-7H2/t10-,11-,13+/m0/s1
InChIKeyNRMIKHQFCZAHQG-GMXVVIOVSA-N
MW291.34 g/mol
LogP3.68
Rot. Bonds1

About [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone

[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 98672598) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID98672598
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCCc2cc(F)c(F)cc21
InChIInChI=1S/C17H19F2NO/c18-14-8-12-2-1-5-20(16(12)9-15(14)19)17(21)13-7-10-3-4-11(13)6-10/h8-11,13H,1-7H2/t10-,11-,13+/m0/s1
InChIKeyNRMIKHQFCZAHQG-GMXVVIOVSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 98672598) is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone is O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCCc2cc(F)c(F)cc21.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is NRMIKHQFCZAHQG-GMXVVIOVSA-N. The full InChI is InChI=1S/C17H19F2NO/c18-14-8-12-2-1-5-20(16(12)9-15(14)19)17(21)13-7-10-3-4-11(13)6-10/h8-11,13H,1-7H2/t10-,11-,13+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 291.34 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 98672598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).