8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline

C16H20FNO — CID 174236339

IUPAC8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESFc1cccc2c1CN([C@H]1CC[C@]13CCOC3)CC2
InChIInChI=1S/C16H20FNO/c17-14-3-1-2-12-5-8-18(10-13(12)14)15-4-6-16(15)7-9-19-11-16/h1-3,15H,4-11H2/t15-,16+/m0/s1
InChIKeyGBWVNHBRBNMVSR-JKSUJKDBSA-N
MW261.34 g/mol
LogP2.75
Rot. Bonds1

About 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline

8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 174236339) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID174236339
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESFc1cccc2c1CN([C@H]1CC[C@]13CCOC3)CC2
InChIInChI=1S/C16H20FNO/c17-14-3-1-2-12-5-8-18(10-13(12)14)15-4-6-16(15)7-9-19-11-16/h1-3,15H,4-11H2/t15-,16+/m0/s1
InChIKeyGBWVNHBRBNMVSR-JKSUJKDBSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline (CID 174236339) is 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline is Fc1cccc2c1CN([C@H]1CC[C@]13CCOC3)CC2.
What is the InChIKey of 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GBWVNHBRBNMVSR-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H20FNO/c17-14-3-1-2-12-5-8-18(10-13(12)14)15-4-6-16(15)7-9-19-11-16/h1-3,15H,4-11H2/t15-,16+/m0/s1.
What are the key properties of 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline?
8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 261.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[(3S,4S)-6-oxaspiro[3.4]octan-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174236339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).