ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate

C31H33ClN2O6 — CID 68917169

About ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate

ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate (PubChem CID 68917169) has the molecular formula C31H33ClN2O6 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
• PubChem CID: 68917169
• Molecular Formula: C31H33ClN2O6
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.20
• IUPAC Name: ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
• SMILES: CCOC(=O)CC1=CCN(C(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)CC1
• InChI: InChI=1S/C31H33ClN2O6/c1-4-39-29(36)17-20-12-15-33(16-13-20)28(35)19-27-25-8-6-14-34(25)24-11-10-21(32)18-23(24)30(40-27)22-7-5-9-26(37-2)31(22)38-3/h5-12,14,18,27,30H,4,13,15-17,19H2,1-3H3/t27-,30-/m1/s1
• InChIKey: UTUGDKLAZSYPAM-POURPWNDSA-N
• XLogP: 5.81
• TPSA: 79.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate (CID 68917169) is ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate is CCOC(=O)CC1=CCN(C(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)CC1.

What is the InChIKey of ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate?

The InChIKey is UTUGDKLAZSYPAM-POURPWNDSA-N. The full InChI is InChI=1S/C31H33ClN2O6/c1-4-39-29(36)17-20-12-15-33(16-13-20)28(35)19-27-25-8-6-14-34(25)24-11-10-21(32)18-23(24)30(40-27)22-7-5-9-26(37-2)31(22)38-3/h5-12,14,18,27,30H,4,13,15-17,19H2,1-3H3/t27-,30-/m1/s1.

What are the key properties of ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate?

ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate has a molecular weight of 565.07 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate is sourced from PubChem (CID 68917169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).