[methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C39H46N5O6P — CID 135149455

About [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

[methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135149455) has the molecular formula C39H46N5O6P and a molecular weight of 711.80 g/mol. Its IUPAC name is [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 135149455
• Molecular Formula: C39H46N5O6P
• Molecular Weight: 711.80 g/mol
• Exact Mass: 711.32
• IUPAC Name: [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)OCO[P@@](C)(=O)Oc3ccccc3)ccc2C)Cc2cnccc2O1
• InChI: InChI=1S/C39H46N5O6P/c1-8-31-24-44(23-30-21-40-19-18-35(30)49-31)22-29-20-28(15-14-26(29)2)36(33-16-17-34-37(27(33)3)41-42-43(34)6)39(4,5)38(45)47-25-48-51(7,46)50-32-12-10-9-11-13-32/h9-21,31,36H,8,22-25H2,1-7H3/t31-,36+,51-/m1/s1
• InChIKey: VWDSRXFMTCQLJH-YXFOUGRZSA-N
• XLogP: 7.73
• TPSA: 117.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.80
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The IUPAC name of [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 135149455) is [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

What is the SMILES notation for [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The canonical SMILES for [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)OCO[P@@](C)(=O)Oc3ccccc3)ccc2C)Cc2cnccc2O1.

What is the InChIKey of [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The InChIKey is VWDSRXFMTCQLJH-YXFOUGRZSA-N. The full InChI is InChI=1S/C39H46N5O6P/c1-8-31-24-44(23-30-21-40-19-18-35(30)49-31)22-29-20-28(15-14-26(29)2)36(33-16-17-34-37(27(33)3)41-42-43(34)6)39(4,5)38(45)47-25-48-51(7,46)50-32-12-10-9-11-13-32/h9-21,31,36H,8,22-25H2,1-7H3/t31-,36+,51-/m1/s1.

What are the key properties of [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

[methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 711.80 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135149455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).