(4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one

C29H30F2N4O4 — CID 164851367

About (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one

(4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one (PubChem CID 164851367) has the molecular formula C29H30F2N4O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
• PubChem CID: 164851367
• Molecular Formula: C29H30F2N4O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
• SMILES: [2H]C([2H])([2H])OC1CCC(n2c([C@@H]3CCOC(=O)N3c3cc(F)cc(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
• InChI: InChI=1S/C29H30F2N4O4/c1-16-27(17(2)39-33-16)18-4-9-25-24(12-18)32-28(34(25)21-5-7-23(37-3)8-6-21)26-10-11-38-29(36)35(26)22-14-19(30)13-20(31)15-22/h4,9,12-15,21,23,26H,5-8,10-11H2,1-3H3/t21?,23?,26-/m0/s1/i3D3
• InChIKey: BKHIGINLRMNSDQ-QADYGZHPSA-N
• XLogP: 6.80
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?

The IUPAC name of (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one (CID 164851367) is (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one.

What is the SMILES notation for (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?

The canonical SMILES for (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one is [2H]C([2H])([2H])OC1CCC(n2c([C@@H]3CCOC(=O)N3c3cc(F)cc(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.

What is the InChIKey of (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?

The InChIKey is BKHIGINLRMNSDQ-QADYGZHPSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-16-27(17(2)39-33-16)18-4-9-25-24(12-18)32-28(34(25)21-5-7-23(37-3)8-6-21)26-10-11-38-29(36)35(26)22-14-19(30)13-20(31)15-22/h4,9,12-15,21,23,26H,5-8,10-11H2,1-3H3/t21?,23?,26-/m0/s1/i3D3.

What are the key properties of (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?

(4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one has a molecular weight of 539.60 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 164851367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).