2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol

C20H22FN2OP — CID 143525575

IUPAC2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol
SMILES[H]/P=C1\c2ccc(O)cc2CCN1c1ccc(N2CCC(C)C2)c(F)c1
InChIInChI=1S/C20H22FN2OP/c1-13-6-8-22(12-13)19-5-2-15(11-18(19)21)23-9-7-14-10-16(24)3-4-17(14)20(23)25/h2-5,10-11,13,24-25H,6-9,12H2,1H3
InChIKeyPGAWZRZKWZRWHU-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.06
Rot. Bonds2

About 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol

2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol (PubChem CID 143525575) has the molecular formula C20H22FN2OP and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol
PubChem CID143525575
Molecular FormulaC20H22FN2OP
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol
SMILES[H]/P=C1\c2ccc(O)cc2CCN1c1ccc(N2CCC(C)C2)c(F)c1
InChIInChI=1S/C20H22FN2OP/c1-13-6-8-22(12-13)19-5-2-15(11-18(19)21)23-9-7-14-10-16(24)3-4-17(14)20(23)25/h2-5,10-11,13,24-25H,6-9,12H2,1H3
InChIKeyPGAWZRZKWZRWHU-UHFFFAOYSA-N
XLogP4.06
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 142696792
6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 70811405
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 28664912
2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
CID 70811307
3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 61226785
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 90808878
2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 161083747
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 71169164

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol (CID 143525575) is 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol is [H]/P=C1\c2ccc(O)cc2CCN1c1ccc(N2CCC(C)C2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol?
The InChIKey is PGAWZRZKWZRWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN2OP/c1-13-6-8-22(12-13)19-5-2-15(11-18(19)21)23-9-7-14-10-16(24)3-4-17(14)20(23)25/h2-5,10-11,13,24-25H,6-9,12H2,1H3.
What are the key properties of 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol?
2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol has a molecular weight of 356.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 143525575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).