tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate

C26H32FN3O4 — CID 90808878

IUPACtert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2c(c1)CCN(c1ccc(N3CC[C@H](CNC(=O)OC(C)(C)C)C3)c(F)c1)C2=O
InChIInChI=1S/C26H32FN3O4/c1-26(2,3)34-25(32)28-15-17-9-11-29(16-17)23-8-5-19(14-22(23)27)30-12-10-18-13-20(33-4)6-7-21(18)24(30)31/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H,28,32)/t17-/m1/s1
InChIKeyPJNKMZHUHCWQKK-QGZVFWFLSA-N
MW469.56 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 90808878) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID90808878
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Nametert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2c(c1)CCN(c1ccc(N3CC[C@H](CNC(=O)OC(C)(C)C)C3)c(F)c1)C2=O
InChIInChI=1S/C26H32FN3O4/c1-26(2,3)34-25(32)28-15-17-9-11-29(16-17)23-8-5-19(14-22(23)27)30-12-10-18-13-20(33-4)6-7-21(18)24(30)31/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H,28,32)/t17-/m1/s1
InChIKeyPJNKMZHUHCWQKK-QGZVFWFLSA-N
XLogP4.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
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-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
CID 70811307
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 142696792
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
2-(2-fluoro-4-propan-2-yloxyphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 118184870
6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 70811405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate is COc1ccc2c(c1)CCN(c1ccc(N3CC[C@H](CNC(=O)OC(C)(C)C)C3)c(F)c1)C2=O.
What is the InChIKey of tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is PJNKMZHUHCWQKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-26(2,3)34-25(32)28-15-17-9-11-29(16-17)23-8-5-19(14-22(23)27)30-12-10-18-13-20(33-4)6-7-21(18)24(30)31/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H,28,32)/t17-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 469.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90808878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).