ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate

C31H33ClF2N2O6 — CID 68920929

About ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate

ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate (PubChem CID 68920929) has the molecular formula C31H33ClF2N2O6 and a molecular weight of 603.06 g/mol. Its IUPAC name is ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate
• PubChem CID: 68920929
• Molecular Formula: C31H33ClF2N2O6
• Molecular Weight: 603.06 g/mol
• Exact Mass: 602.20
• IUPAC Name: ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(C(=O)C(F)(F)[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)CC1
• InChI: InChI=1S/C31H33ClF2N2O6/c1-4-41-26(37)17-19-12-15-35(16-13-19)30(38)31(33,34)29-24-8-6-14-36(24)23-11-10-20(32)18-22(23)27(42-29)21-7-5-9-25(39-2)28(21)40-3/h5-11,14,18-19,27,29H,4,12-13,15-17H2,1-3H3/t27-,29+/m1/s1
• InChIKey: HJWNMDCZCBFQJF-PXJZQJOASA-N
• XLogP: 6.14
• TPSA: 79.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.06
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate (CID 68920929) is ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)C(F)(F)[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)CC1.

What is the InChIKey of ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate?

The InChIKey is HJWNMDCZCBFQJF-PXJZQJOASA-N. The full InChI is InChI=1S/C31H33ClF2N2O6/c1-4-41-26(37)17-19-12-15-35(16-13-19)30(38)31(33,34)29-24-8-6-14-36(24)23-11-10-20(32)18-22(23)27(42-29)21-7-5-9-25(39-2)28(21)40-3/h5-11,14,18-19,27,29H,4,12-13,15-17H2,1-3H3/t27-,29+/m1/s1.

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

ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate has a molecular weight of 603.06 g/mol, XLogP of 6.14, 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-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate is sourced from PubChem (CID 68920929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).