1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one

C22H26F2N2OS — CID 168898296

IUPAC1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one
SMILESCCN(Cc1ccc(F)cc1)Sc1ccc2c(c1)CN(C(=O)C(C)(C)F)CC2
InChIInChI=1S/C22H26F2N2OS/c1-4-26(14-16-5-8-19(23)9-6-16)28-20-10-7-17-11-12-25(15-18(17)13-20)21(27)22(2,3)24/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyDQEJNQLMJSXWGZ-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.99
Rot. Bonds6

About 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one

1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one (PubChem CID 168898296) has the molecular formula C22H26F2N2OS and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one
PubChem CID168898296
Molecular FormulaC22H26F2N2OS
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one
SMILESCCN(Cc1ccc(F)cc1)Sc1ccc2c(c1)CN(C(=O)C(C)(C)F)CC2
InChIInChI=1S/C22H26F2N2OS/c1-4-26(14-16-5-8-19(23)9-6-16)28-20-10-7-17-11-12-25(15-18(17)13-20)21(27)22(2,3)24/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyDQEJNQLMJSXWGZ-UHFFFAOYSA-N
XLogP4.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one?
The IUPAC name of 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one (CID 168898296) is 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one?
The canonical SMILES for 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one is CCN(Cc1ccc(F)cc1)Sc1ccc2c(c1)CN(C(=O)C(C)(C)F)CC2.
What is the InChIKey of 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one?
The InChIKey is DQEJNQLMJSXWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2OS/c1-4-26(14-16-5-8-19(23)9-6-16)28-20-10-7-17-11-12-25(15-18(17)13-20)21(27)22(2,3)24/h5-10,13H,4,11-12,14-15H2,1-3H3.
What are the key properties of 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one?
1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one has a molecular weight of 404.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[ethyl-[(4-fluorophenyl)methyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 168898296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).