(4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine

C30H33FN4O3 — CID 166060694

About (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine

(4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine (PubChem CID 166060694) has the molecular formula C30H33FN4O3 and a molecular weight of 519.64 g/mol. Its IUPAC name is (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine.

Molecular Properties

• Compound Name: (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine
• PubChem CID: 166060694
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine
• SMILES: [2H]C([2H])([2H])OC1CCC(n2c([C@@H]3C=COCN3c3ccc(F)c(C)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
• InChI: InChI=1S/C30H33FN4O3/c1-18-15-23(8-11-25(18)31)34-17-37-14-13-28(34)30-32-26-16-21(29-19(2)33-38-20(29)3)5-12-27(26)35(30)22-6-9-24(36-4)10-7-22/h5,8,11-16,22,24,28H,6-7,9-10,17H2,1-4H3/t22?,24?,28-/m0/s1/i4D3
• InChIKey: DVBPRADTTYSEQJ-DDVAQHJZSA-N
• XLogP: 6.93
• TPSA: 65.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine?

The IUPAC name of (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine (CID 166060694) is (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine.

What is the SMILES notation for (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine?

The canonical SMILES for (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine is [2H]C([2H])([2H])OC1CCC(n2c([C@@H]3C=COCN3c3ccc(F)c(C)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.

What is the InChIKey of (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine?

The InChIKey is DVBPRADTTYSEQJ-DDVAQHJZSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-18-15-23(8-11-25(18)31)34-17-37-14-13-28(34)30-32-26-16-21(29-19(2)33-38-20(29)3)5-12-27(26)35(30)22-6-9-24(36-4)10-7-22/h5,8,11-16,22,24,28H,6-7,9-10,17H2,1-4H3/t22?,24?,28-/m0/s1/i4D3.

What are the key properties of (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine?

(4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine has a molecular weight of 519.64 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine is sourced from PubChem (CID 166060694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).