7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C30H26F3N5O — CID 59586148

About 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586148) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 59586148
• Molecular Formula: C30H26F3N5O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc(C)c3Cc3cccc(C(F)(F)F)c3)CCO4)cc2[nH]1
• InChI: InChI=1S/C30H26F3N5O/c1-18-25(13-20-4-3-5-24(12-20)30(31,32)33)29(35-17-34-18)38-10-11-39-28-9-7-21(14-23(28)16-38)22-6-8-26-27(15-22)37-19(2)36-26/h3-9,12,14-15,17H,10-11,13,16H2,1-2H3,(H,36,37)
• InChIKey: LBSFXSZGUZVTQX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586148) is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc(C)c3Cc3cccc(C(F)(F)F)c3)CCO4)cc2[nH]1.

What is the InChIKey of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is LBSFXSZGUZVTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-18-25(13-20-4-3-5-24(12-20)30(31,32)33)29(35-17-34-18)38-10-11-39-28-9-7-21(14-23(28)16-38)22-6-8-26-27(15-22)37-19(2)36-26/h3-9,12,14-15,17H,10-11,13,16H2,1-2H3,(H,36,37).

What are the key properties of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?

7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 529.57 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).