tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate

C29H37FN2O6 — CID 163401869

About tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate

tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate (PubChem CID 163401869) has the molecular formula C29H37FN2O6 and a molecular weight of 528.62 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
• PubChem CID: 163401869
• Molecular Formula: C29H37FN2O6
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
• SMILES: C[C@@H](CO)O[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H37FN2O6/c1-18(16-33)37-25-17-36-24(15-23(25)31-28(35)38-29(2,3)4)27(34)32-14-13-19-7-5-6-8-22(19)26(32)20-9-11-21(30)12-10-20/h5-12,18,23-26,33H,13-17H2,1-4H3,(H,31,35)/t18-,23-,24+,25-,26-/m0/s1
• InChIKey: HWVGUQSEUZBNSC-QIEDNPPQSA-N
• XLogP: 3.75
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate (CID 163401869) is tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate is C[C@@H](CO)O[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

The InChIKey is HWVGUQSEUZBNSC-QIEDNPPQSA-N. The full InChI is InChI=1S/C29H37FN2O6/c1-18(16-33)37-25-17-36-24(15-23(25)31-28(35)38-29(2,3)4)27(34)32-14-13-19-7-5-6-8-22(19)26(32)20-9-11-21(30)12-10-20/h5-12,18,23-26,33H,13-17H2,1-4H3,(H,31,35)/t18-,23-,24+,25-,26-/m0/s1.

What are the key properties of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate has a molecular weight of 528.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate is sourced from PubChem (CID 163401869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).