(4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine

C29H31ClN4O3 — CID 166060685

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

(4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine (PubChem CID 166060685) has the molecular formula C29H31ClN4O3 and a molecular weight of 520.05 g/mol. Its IUPAC name is (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine.

Molecular Properties

• Compound Name: (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine
• PubChem CID: 166060685
• Molecular Formula: C29H31ClN4O3
• Molecular Weight: 520.05 g/mol
• Exact Mass: 519.21
• IUPAC Name: (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine
• SMILES: [2H]COC1CCC(n2c([C@@H]3C=COCN3c3ccc(Cl)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
• InChI: InChI=1S/C29H31ClN4O3/c1-18-28(19(2)37-32-18)20-4-13-26-25(16-20)31-29(34(26)23-9-11-24(35-3)12-10-23)27-14-15-36-17-33(27)22-7-5-21(30)6-8-22/h4-8,13-16,23-24,27H,9-12,17H2,1-3H3/t23?,24?,27-/m0/s1/i3D
• InChIKey: PURHFFPOXRFVIX-MRWJTRHKSA-N
• XLogP: 7.14
• TPSA: 65.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.05
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine (CID 166060685) is (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine.

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

The canonical SMILES for (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine is [2H]COC1CCC(n2c([C@@H]3C=COCN3c3ccc(Cl)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1.

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

The InChIKey is PURHFFPOXRFVIX-MRWJTRHKSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-18-28(19(2)37-32-18)20-4-13-26-25(16-20)31-29(34(26)23-9-11-24(35-3)12-10-23)27-14-15-36-17-33(27)22-7-5-21(30)6-8-22/h4-8,13-16,23-24,27H,9-12,17H2,1-3H3/t23?,24?,27-/m0/s1/i3D.

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

(4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine has a molecular weight of 520.05 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(4-chlorophenyl)-4-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-2,4-dihydro-1,3-oxazine is sourced from PubChem (CID 166060685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).