2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C29H33FN2O2 — CID 23440825

IUPAC2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OC(C)C2CCCN2)cc1
InChIInChI=1S/C29H33FN2O2/c1-20(28-4-3-16-31-28)34-25-11-5-21(6-12-25)18-29-27-14-13-26(33-2)19-22(27)15-17-32(29)24-9-7-23(30)8-10-24/h5-14,19-20,28-29,31H,3-4,15-18H2,1-2H3
InChIKeyYOWYLKQEJYIIDR-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.70
Rot. Bonds7

About 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440825) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID23440825
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OC(C)C2CCCN2)cc1
InChIInChI=1S/C29H33FN2O2/c1-20(28-4-3-16-31-28)34-25-11-5-21(6-12-25)18-29-27-14-13-26(33-2)19-22(27)15-17-32(29)24-9-7-23(30)8-10-24/h5-14,19-20,28-29,31H,3-4,15-18H2,1-2H3
InChIKeyYOWYLKQEJYIIDR-UHFFFAOYSA-N
XLogP5.70
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 23440825) is 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OC(C)C2CCCN2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YOWYLKQEJYIIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-20(28-4-3-16-31-28)34-25-11-5-21(6-12-25)18-29-27-14-13-26(33-2)19-22(27)15-17-32(29)24-9-7-23(30)8-10-24/h5-14,19-20,28-29,31H,3-4,15-18H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 460.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).