ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate

C28H29ClFN5O5 — CID 68916570

About ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate

ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate (PubChem CID 68916570) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate
• PubChem CID: 68916570
• Molecular Formula: C28H29ClFN5O5
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.18
• IUPAC Name: ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate
• SMILES: CCOC(=O)Cc1nnnn1CCC[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)cc(F)c2-n2cccc21
• InChI: InChI=1S/C28H29ClFN5O5/c1-4-39-25(36)16-24-31-32-33-35(24)13-7-11-22-21-9-6-12-34(21)26-19(14-17(29)15-20(26)30)27(40-22)18-8-5-10-23(37-2)28(18)38-3/h5-6,8-10,12,14-15,22,27H,4,7,11,13,16H2,1-3H3/t22-,27-/m1/s1
• InChIKey: WDRZDUFJUNZDIW-AJTFRIOCSA-N
• XLogP: 5.02
• TPSA: 102.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate?

The IUPAC name of ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate (CID 68916570) is ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate?

The canonical SMILES for ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate is CCOC(=O)Cc1nnnn1CCC[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)cc(F)c2-n2cccc21.

What is the InChIKey of ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate?

The InChIKey is WDRZDUFJUNZDIW-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-4-39-25(36)16-24-31-32-33-35(24)13-7-11-22-21-9-6-12-34(21)26-19(14-17(29)15-20(26)30)27(40-22)18-8-5-10-23(37-2)28(18)38-3/h5-6,8-10,12,14-15,22,27H,4,7,11,13,16H2,1-3H3/t22-,27-/m1/s1.

What are the key properties of ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate?

ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate has a molecular weight of 570.02 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[3-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate is sourced from PubChem (CID 68916570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).