1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline

C22H19F2NO — CID 3024628

IUPAC1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1cccc(F)c1)C2c1cccc(F)c1
InChIInChI=1S/C22H19F2NO/c1-26-20-8-9-21-15(13-20)10-11-25(19-7-3-6-18(24)14-19)22(21)16-4-2-5-17(23)12-16/h2-9,12-14,22H,10-11H2,1H3
InChIKeyDZFOJIAPAGYNSN-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.13
Rot. Bonds3

About 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline

1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 3024628) has the molecular formula C22H19F2NO and a molecular weight of 351.40 g/mol. Its IUPAC name is 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID3024628
Molecular FormulaC22H19F2NO
Molecular Weight351.40 g/mol
Exact Mass351.14
IUPAC Name1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1cccc(F)c1)C2c1cccc(F)c1
InChIInChI=1S/C22H19F2NO/c1-26-20-8-9-21-15(13-20)10-11-25(19-7-3-6-18(24)14-19)22(21)16-4-2-5-17(23)12-16/h2-9,12-14,22H,10-11H2,1H3
InChIKeyDZFOJIAPAGYNSN-UHFFFAOYSA-N
XLogP5.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline (CID 3024628) is 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1cccc(F)c1)C2c1cccc(F)c1.
What is the InChIKey of 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is DZFOJIAPAGYNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO/c1-26-20-8-9-21-15(13-20)10-11-25(19-7-3-6-18(24)14-19)22(21)16-4-2-5-17(23)12-16/h2-9,12-14,22H,10-11H2,1H3.
What are the key properties of 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 351.40 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3024628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).