ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate

C50H60F4N4O8 — CID 160958161

About ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate

ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate (PubChem CID 160958161) has the molecular formula C50H60F4N4O8 and a molecular weight of 921.04 g/mol. Its IUPAC name is ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate
• PubChem CID: 160958161
• Molecular Formula: C50H60F4N4O8
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.43
• IUPAC Name: ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21.CCOC(=O)C[C@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21
• InChI: InChI=1S/2C25H30F2N2O4/c2*1-5-32-20(30)14-15-11-12-17(16-8-6-10-19(26)21(16)27)23(18-9-7-13-28-22(15)18)29-24(31)33-25(2,3)4/h2*6-10,13,15,17,23H,5,11-12,14H2,1-4H3,(H,29,31)/t15-,17+,23+;15-,17-,23-/m10/s1
• InChIKey: SWQZYIGPIQLIFY-XXZWQJODSA-N
• XLogP: 11.08
• TPSA: 155.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate?

The IUPAC name of ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate (CID 160958161) is ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate.

What is the SMILES notation for ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate?

The canonical SMILES for ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate is CCOC(=O)C[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21.CCOC(=O)C[C@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21.

What is the InChIKey of ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate?

The InChIKey is SWQZYIGPIQLIFY-XXZWQJODSA-N. The full InChI is InChI=1S/2C25H30F2N2O4/c2*1-5-32-20(30)14-15-11-12-17(16-8-6-10-19(26)21(16)27)23(18-9-7-13-28-22(15)18)29-24(31)33-25(2,3)4/h2*6-10,13,15,17,23H,5,11-12,14H2,1-4H3,(H,29,31)/t15-,17+,23+;15-,17-,23-/m10/s1.

What are the key properties of ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate?

ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate has a molecular weight of 921.04 g/mol, XLogP of 11.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate;ethyl 2-[(5S,6S,9S)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetate is sourced from PubChem (CID 160958161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).