2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal

C18H16FNO — CID 154713981

IUPAC2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1c2ccccc2CCN1c1ccc(F)cc1
InChIInChI=1S/C18H16FNO/c1-13(12-21)18-17-5-3-2-4-14(17)10-11-20(18)16-8-6-15(19)7-9-16/h2-9,12,18H,1,10-11H2/t18-/m1/s1
InChIKeyMNSXJANEFDDDQP-GOSISDBHSA-N
MW281.33 g/mol
LogP3.68
Rot. Bonds3

About 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal

2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal (PubChem CID 154713981) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal
PubChem CID154713981
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1c2ccccc2CCN1c1ccc(F)cc1
InChIInChI=1S/C18H16FNO/c1-13(12-21)18-17-5-3-2-4-14(17)10-11-20(18)16-8-6-15(19)7-9-16/h2-9,12,18H,1,10-11H2/t18-/m1/s1
InChIKeyMNSXJANEFDDDQP-GOSISDBHSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal?
The IUPAC name of 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal (CID 154713981) is 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal?
The canonical SMILES for 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal is C=C(C=O)[C@@H]1c2ccccc2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal?
The InChIKey is MNSXJANEFDDDQP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16FNO/c1-13(12-21)18-17-5-3-2-4-14(17)10-11-20(18)16-8-6-15(19)7-9-16/h2-9,12,18H,1,10-11H2/t18-/m1/s1.
What are the key properties of 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal?
2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal has a molecular weight of 281.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enal is sourced from PubChem (CID 154713981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).