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

C41H46N6O4 — CID 135149466

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

(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 135149466) has the molecular formula C41H46N6O4 and a molecular weight of 686.86 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 135149466
• Molecular Formula: C41H46N6O4
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.36
• IUPAC Name: (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: CCn1nnc2c(C)c(C(c3ccc(C)c(CN4Cc5cnccc5OC(C)(C)C4)c3)C(C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)ccc21
• InChI: InChI=1S/C41H46N6O4/c1-7-46-35-16-15-34(27(3)38(35)43-44-46)37(28(4)39(48)47-33(24-50-40(47)49)19-29-11-9-8-10-12-29)30-14-13-26(2)31(20-30)22-45-23-32-21-42-18-17-36(32)51-41(5,6)25-45/h8-18,20-21,28,33,37H,7,19,22-25H2,1-6H3/t28?,33-,37?/m1/s1
• InChIKey: IQXVBGLBQKFJJB-YIQXYAFLSA-N
• XLogP: 6.99
• 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	686.86
LogP ≤ 5	6.99
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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 135149466) is (4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is CCn1nnc2c(C)c(C(c3ccc(C)c(CN4Cc5cnccc5OC(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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is IQXVBGLBQKFJJB-YIQXYAFLSA-N. The full InChI is InChI=1S/C41H46N6O4/c1-7-46-35-16-15-34(27(3)38(35)43-44-46)37(28(4)39(48)47-33(24-50-40(47)49)19-29-11-9-8-10-12-29)30-14-13-26(2)31(20-30)22-45-23-32-21-42-18-17-36(32)51-41(5,6)25-45/h8-18,20-21,28,33,37H,7,19,22-25H2,1-6H3/t28?,33-,37?/m1/s1.

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

(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 686.86 g/mol, XLogP of 6.99, 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[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135149466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).