tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate

C25H29FN2O4 — CID 163402133

IUPACtert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C25H29FN2O4/c1-25(2,3)32-24(30)27-14-15-31-21(16-27)23(29)28-13-12-17-6-4-5-7-20(17)22(28)18-8-10-19(26)11-9-18/h4-11,21-22H,12-16H2,1-3H3/t21-,22-/m0/s1
InChIKeyDYHCPOJXXZIQIO-VXKWHMMOSA-N
MW440.52 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate (PubChem CID 163402133) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
PubChem CID163402133
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Nametert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C25H29FN2O4/c1-25(2,3)32-24(30)27-14-15-31-21(16-27)23(29)28-13-12-17-6-4-5-7-20(17)22(28)18-8-10-19(26)11-9-18/h4-11,21-22H,12-16H2,1-3H3/t21-,22-/m0/s1
InChIKeyDYHCPOJXXZIQIO-VXKWHMMOSA-N
XLogP3.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
CID 163402086
tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 175596649
tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
CID 163401958
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 155390371
[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391199
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylate
CID 175596676
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate
CID 163402245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate (CID 163402133) is tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate?
The InChIKey is DYHCPOJXXZIQIO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-25(2,3)32-24(30)27-14-15-31-21(16-27)23(29)28-13-12-17-6-4-5-7-20(17)22(28)18-8-10-19(26)11-9-18/h4-11,21-22H,12-16H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate is sourced from PubChem (CID 163402133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).