2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid

C26H25ClN6O6 — CID 86632707

About 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid

2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid (PubChem CID 86632707) has the molecular formula C26H25ClN6O6 and a molecular weight of 552.98 g/mol. Its IUPAC name is 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
• PubChem CID: 86632707
• Molecular Formula: C26H25ClN6O6
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
• SMILES: CON=C(C(=O)O)c1nnn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)n1
• InChI: InChI=1S/C26H25ClN6O6/c1-36-21-8-4-6-16(24(21)37-2)23-17-14-15(27)9-10-18(17)32-12-5-7-19(32)20(39-23)11-13-33-29-25(28-31-33)22(26(34)35)30-38-3/h4-10,12,14,20,23H,11,13H2,1-3H3,(H,34,35)/t20-,23-/m1/s1
• InChIKey: VKLJLAIEKYOMHN-NFBKMPQASA-N
• XLogP: 3.82
• TPSA: 135.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid?

The IUPAC name of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid (CID 86632707) is 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid.

What is the SMILES notation for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid?

The canonical SMILES for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1nnn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)n1.

What is the InChIKey of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid?

The InChIKey is VKLJLAIEKYOMHN-NFBKMPQASA-N. The full InChI is InChI=1S/C26H25ClN6O6/c1-36-21-8-4-6-16(24(21)37-2)23-17-14-15(27)9-10-18(17)32-12-5-7-19(32)20(39-23)11-13-33-29-25(28-31-33)22(26(34)35)30-38-3/h4-10,12,14,20,23H,11,13H2,1-3H3,(H,34,35)/t20-,23-/m1/s1.

What are the key properties of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid?

2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid has a molecular weight of 552.98 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 86632707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).