(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane

C39H44BrF3N2O3 — CID 158116589

About (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane

(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane (PubChem CID 158116589) has the molecular formula C39H44BrF3N2O3 and a molecular weight of 725.69 g/mol. Its IUPAC name is (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane.

Molecular Properties

• Compound Name: (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane
• PubChem CID: 158116589
• Molecular Formula: C39H44BrF3N2O3
• Molecular Weight: 725.69 g/mol
• Exact Mass: 724.25
• IUPAC Name: (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane
• SMILES: CCCCCCC.COc1ccc(C(NC2=N[C@@](c3cc(Br)ccc3F)(C(F)F)CCO2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H28BrF3N2O3.C7H16/c1-39-25-13-8-22(9-14-25)32(21-6-4-3-5-7-21,23-10-15-26(40-2)16-11-23)38-30-37-31(29(35)36,18-19-41-30)27-20-24(33)12-17-28(27)34;1-3-5-7-6-4-2/h3-17,20,29H,18-19H2,1-2H3,(H,37,38);3-7H2,1-2H3/t31-;/m0./s1
• InChIKey: FRBVNVFXKWWPMS-YNMZEGNTSA-N
• XLogP: 10.40
• TPSA: 52.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.69
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane?

The IUPAC name of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane (CID 158116589) is (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane.

What is the SMILES notation for (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane?

The canonical SMILES for (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane is CCCCCCC.COc1ccc(C(NC2=N[C@@](c3cc(Br)ccc3F)(C(F)F)CCO2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane?

The InChIKey is FRBVNVFXKWWPMS-YNMZEGNTSA-N. The full InChI is InChI=1S/C32H28BrF3N2O3.C7H16/c1-39-25-13-8-22(9-14-25)32(21-6-4-3-5-7-21,23-10-15-26(40-2)16-11-23)38-30-37-31(29(35)36,18-19-41-30)27-20-24(33)12-17-28(27)34;1-3-5-7-6-4-2/h3-17,20,29H,18-19H2,1-2H3,(H,37,38);3-7H2,1-2H3/t31-;/m0./s1.

What are the key properties of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane?

(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane has a molecular weight of 725.69 g/mol, XLogP of 10.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane is sourced from PubChem (CID 158116589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).