(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

C40H43FN6O4 — CID 135149543

About (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 135149543) has the molecular formula C40H43FN6O4 and a molecular weight of 690.82 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 135149543
• Molecular Formula: C40H43FN6O4
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.33
• IUPAC Name: (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: CCn1nnc2c(F)c(C(c3ccc(C)c(CN4Cc5ncccc5OC(C)(C)C4)c3)C(C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)ccc21
• InChI: InChI=1S/C40H43FN6O4/c1-6-46-33-17-16-31(36(41)37(33)43-44-46)35(26(3)38(48)47-30(23-50-39(47)49)19-27-11-8-7-9-12-27)28-15-14-25(2)29(20-28)21-45-22-32-34(13-10-18-42-32)51-40(4,5)24-45/h7-18,20,26,30,35H,6,19,21-24H2,1-5H3/t26?,30-,35?/m1/s1
• InChIKey: VIOKXHXLWGKUPU-MNUNMECRSA-N
• XLogP: 6.83
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 135149543) is (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is CCn1nnc2c(F)c(C(c3ccc(C)c(CN4Cc5ncccc5OC(C)(C)C4)c3)C(C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)ccc21.

What is the InChIKey of (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is VIOKXHXLWGKUPU-MNUNMECRSA-N. The full InChI is InChI=1S/C40H43FN6O4/c1-6-46-33-17-16-31(36(41)37(33)43-44-46)35(26(3)38(48)47-30(23-50-39(47)49)19-27-11-8-7-9-12-27)28-15-14-25(2)29(20-28)21-45-22-32-34(13-10-18-42-32)51-40(4,5)24-45/h7-18,20,26,30,35H,6,19,21-24H2,1-5H3/t26?,30-,35?/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 690.82 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135149543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).