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

C26H32F2N2O4 — CID 123769864

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

ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate (PubChem CID 123769864) has the molecular formula C26H32F2N2O4 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate
• PubChem CID: 123769864
• Molecular Formula: C26H32F2N2O4
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.23
• IUPAC Name: ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate
• SMILES: CCOC(=O)CCC1CCC(c2cccc(F)c2F)C(NC(=O)OC(C)(C)C)c2cccnc21
• InChI: InChI=1S/C26H32F2N2O4/c1-5-33-21(31)14-12-16-11-13-18(17-8-6-10-20(27)22(17)28)24(19-9-7-15-29-23(16)19)30-25(32)34-26(2,3)4/h6-10,15-16,18,24H,5,11-14H2,1-4H3,(H,30,32)
• InChIKey: NKAPHIDMDMQYKQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate (CID 123769864) is ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate.

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

The canonical SMILES for ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate is CCOC(=O)CCC1CCC(c2cccc(F)c2F)C(NC(=O)OC(C)(C)C)c2cccnc21.

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

The InChIKey is NKAPHIDMDMQYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O4/c1-5-33-21(31)14-12-16-11-13-18(17-8-6-10-20(27)22(17)28)24(19-9-7-15-29-23(16)19)30-25(32)34-26(2,3)4/h6-10,15-16,18,24H,5,11-14H2,1-4H3,(H,30,32).

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

ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate has a molecular weight of 474.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]propanoate is sourced from PubChem (CID 123769864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).