[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid

C21H22FN3O4 — CID 142696792

IUPAC[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CCN(c2ccc(N3CCc4cc(O)ccc4C3=O)cc2F)C1
InChIInChI=1S/C21H22FN3O4/c1-23(21(28)29)15-7-8-24(12-15)19-5-2-14(11-18(19)22)25-9-6-13-10-16(26)3-4-17(13)20(25)27/h2-5,10-11,15,26H,6-9,12H2,1H3,(H,28,29)/t15-/m1/s1
InChIKeyVQIHGXOHJNOJDM-OAHLLOKOSA-N
MW399.42 g/mol
LogP2.92
Rot. Bonds3

About [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 142696792) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID142696792
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CCN(c2ccc(N3CCc4cc(O)ccc4C3=O)cc2F)C1
InChIInChI=1S/C21H22FN3O4/c1-23(21(28)29)15-7-8-24(12-15)19-5-2-14(11-18(19)22)25-9-6-13-10-16(26)3-4-17(13)20(25)27/h2-5,10-11,15,26H,6-9,12H2,1H3,(H,28,29)/t15-/m1/s1
InChIKeyVQIHGXOHJNOJDM-OAHLLOKOSA-N
XLogP2.92
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 70811405
6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol
CID 143525575
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
CID 143525655
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
2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
CID 70811307
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
6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 71169164
[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
CID 174212658
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
CID 107796635

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 142696792) is [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CCN(c2ccc(N3CCc4cc(O)ccc4C3=O)cc2F)C1.
What is the InChIKey of [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is VQIHGXOHJNOJDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-23(21(28)29)15-7-8-24(12-15)19-5-2-14(11-18(19)22)25-9-6-13-10-16(26)3-4-17(13)20(25)27/h2-5,10-11,15,26H,6-9,12H2,1H3,(H,28,29)/t15-/m1/s1.
What are the key properties of [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 399.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 142696792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).