tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate

C26H31FN2O5 — CID 163402434

About tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate

tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate (PubChem CID 163402434) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
• PubChem CID: 163402434
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@H]1O
• InChI: InChI=1S/C26H31FN2O5/c1-26(2,3)34-25(32)28-20-15-33-22(14-21(20)30)24(31)29-13-12-16-6-4-5-7-19(16)23(29)17-8-10-18(27)11-9-17/h4-11,20-23,30H,12-15H2,1-3H3,(H,28,32)/t20?,21-,22-,23+/m1/s1
• InChIKey: XYJPXMLCNOVIDW-UWBMWYGXSA-N
• XLogP: 3.34
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate (CID 163402434) is tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@H]1O.

What is the InChIKey of tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate?

The InChIKey is XYJPXMLCNOVIDW-UWBMWYGXSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-26(2,3)34-25(32)28-20-15-33-22(14-21(20)30)24(31)29-13-12-16-6-4-5-7-19(16)23(29)17-8-10-18(27)11-9-17/h4-11,20-23,30H,12-15H2,1-3H3,(H,28,32)/t20?,21-,22-,23+/m1/s1.

What are the key properties of tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate?

tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate has a molecular weight of 470.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate is sourced from PubChem (CID 163402434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).