tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate

C25H30FN3O3 — CID 175596649

IUPACtert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)N2CCc3ccccc3C2c2ccc(F)cc2)C1
InChIInChI=1S/C25H30FN3O3/c1-25(2,3)32-24(31)28-15-17(16-28)14-27-23(30)29-13-12-18-6-4-5-7-21(18)22(29)19-8-10-20(26)11-9-19/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)
InChIKeyLERVACVDFOTSCQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 175596649) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
PubChem CID175596649
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Nametert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)N2CCc3ccccc3C2c2ccc(F)cc2)C1
InChIInChI=1S/C25H30FN3O3/c1-25(2,3)32-24(31)28-15-17(16-28)14-27-23(30)29-13-12-18-6-4-5-7-21(18)22(29)19-8-10-20(26)11-9-19/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)
InChIKeyLERVACVDFOTSCQ-UHFFFAOYSA-N
XLogP4.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylate
CID 175596676
tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 155390371
tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
CID 163402133
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
[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
(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
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 6-amino-1,4-oxazepane-4-carboxylate;tert-butyl (6S)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;tert-butyl (6R)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone
CID 167581444
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-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166255511
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate (CID 175596649) is tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNC(=O)N2CCc3ccccc3C2c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is LERVACVDFOTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-25(2,3)32-24(31)28-15-17(16-28)14-27-23(30)29-13-12-18-6-4-5-7-21(18)22(29)19-8-10-20(26)11-9-19/h4-11,17,22H,12-16H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 175596649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).