[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H29FN2O4 — CID 155390490

IUPAC[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COC(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O4/c1-25(2,3)32-24(30)27-15-13-20(27)16-31-23(29)28-14-12-17-6-4-5-7-21(17)22(28)18-8-10-19(26)11-9-18/h4-11,20,22H,12-16H2,1-3H3/t20-,22?/m0/s1
InChIKeyMUUDSMIPMAXGIV-AIBWNMTMSA-N
MW440.52 g/mol
LogP4.92
Rot. Bonds3

About [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155390490) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155390490
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COC(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O4/c1-25(2,3)32-24(30)27-15-13-20(27)16-31-23(29)28-14-12-17-6-4-5-7-21(17)22(28)18-8-10-19(26)11-9-18/h4-11,20,22H,12-16H2,1-3H3/t20-,22?/m0/s1
InChIKeyMUUDSMIPMAXGIV-AIBWNMTMSA-N
XLogP4.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155390490) is [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COC(=O)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MUUDSMIPMAXGIV-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-25(2,3)32-24(30)27-15-13-20(27)16-31-23(29)28-14-12-17-6-4-5-7-21(17)22(28)18-8-10-19(26)11-9-18/h4-11,20,22H,12-16H2,1-3H3/t20-,22?/m0/s1.
What are the key properties of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155390490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).