[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid

C23H26FN3O4 — CID 155391092

IUPAC[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1CN(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCO1)C(=O)O
InChIInChI=1S/C23H26FN3O4/c1-25(23(29)30)14-19-15-26(12-13-31-19)22(28)27-11-10-16-4-2-3-5-20(16)21(27)17-6-8-18(24)9-7-17/h2-9,19,21H,10-15H2,1H3,(H,29,30)/t19-,21+/m1/s1
InChIKeyDOSCEHXKCSJDPK-CTNGQTDRSA-N
MW427.48 g/mol
LogP3.20
Rot. Bonds3

About [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid

[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid (PubChem CID 155391092) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid
PubChem CID155391092
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1CN(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCO1)C(=O)O
InChIInChI=1S/C23H26FN3O4/c1-25(23(29)30)14-19-15-26(12-13-31-19)22(28)27-11-10-16-4-2-3-5-20(16)21(27)17-6-8-18(24)9-7-17/h2-9,19,21H,10-15H2,1H3,(H,29,30)/t19-,21+/m1/s1
InChIKeyDOSCEHXKCSJDPK-CTNGQTDRSA-N
XLogP3.20
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride
CID 44532930
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164612495
US11485731, Example 1BU
CID 142428207
4-[(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)carbonyl]morpholine
CID 24901537
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164611151
(4-fluoro-1-azabicyclo[2.2.2]octan-3-yl) (1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164615667
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163282064
US11485731, Example 1AO
CID 142428206
US11485731, Example 1AN
CID 142428244
US11485731, Example 1AG
CID 142428260
US11485731, Example 1E
CID 142428301

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid (CID 155391092) is [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid is CN(C[C@@H]1CN(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCO1)C(=O)O.
What is the InChIKey of [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid?
The InChIKey is DOSCEHXKCSJDPK-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-25(23(29)30)14-19-15-26(12-13-31-19)22(28)27-11-10-16-4-2-3-5-20(16)21(27)17-6-8-18(24)9-7-17/h2-9,19,21H,10-15H2,1H3,(H,29,30)/t19-,21+/m1/s1.
What are the key properties of [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid?
[(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid has a molecular weight of 427.48 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholin-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 155391092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).