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

C26H31FN2O4 — CID 175749300

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

butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate (PubChem CID 175749300) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
• PubChem CID: 175749300
• Molecular Formula: C26H31FN2O4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
• SMILES: CCCCOC(=O)NC1CCC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
• InChI: InChI=1S/C26H31FN2O4/c1-2-3-16-32-26(31)28-21-12-13-23(33-17-21)25(30)29-15-14-18-6-4-5-7-22(18)24(29)19-8-10-20(27)11-9-19/h4-11,21,23-24H,2-3,12-17H2,1H3,(H,28,31)/t21?,23?,24-/m0/s1
• InChIKey: XUIVMRJUCACEES-HQNXYIODSA-N
• XLogP: 4.37
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate (CID 175749300) is butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate.

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

The canonical SMILES for butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate is CCCCOC(=O)NC1CCC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1.

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

The InChIKey is XUIVMRJUCACEES-HQNXYIODSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-2-3-16-32-26(31)28-21-12-13-23(33-17-21)25(30)29-15-14-18-6-4-5-7-22(18)24(29)19-8-10-20(27)11-9-19/h4-11,21,23-24H,2-3,12-17H2,1H3,(H,28,31)/t21?,23?,24-/m0/s1.

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

butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate has a molecular weight of 454.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate is sourced from PubChem (CID 175749300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).