[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate

C34H38F2N6O5 — CID 175981884

About [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate

[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate (PubChem CID 175981884) has the molecular formula C34H38F2N6O5 and a molecular weight of 648.71 g/mol. Its IUPAC name is [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate.

Molecular Properties

• Compound Name: [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate
• PubChem CID: 175981884
• Molecular Formula: C34H38F2N6O5
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.29
• IUPAC Name: [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
• InChI: InChI=1S/C34H38F2N6O5/c1-34(2,3)47-32(44)39-28-22(21-9-4-11-24(35)27(21)36)13-14-26(29-23(28)10-5-16-37-29)46-33(45)41-18-7-8-20(15-19-41)42-25-12-6-17-38-30(25)40-31(42)43/h4-6,9-12,16-17,20,22,26,28H,7-8,13-15,18-19H2,1-3H3,(H,39,44)(H,38,40,43)/t20?,22-,26+,28-/m0/s1
• InChIKey: JFIALVGTBVRXMQ-NUNQCZMCSA-N
• XLogP: 6.45
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate?

The IUPAC name of [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate (CID 175981884) is [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate.

What is the SMILES notation for [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate?

The canonical SMILES for [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.

What is the InChIKey of [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate?

The InChIKey is JFIALVGTBVRXMQ-NUNQCZMCSA-N. The full InChI is InChI=1S/C34H38F2N6O5/c1-34(2,3)47-32(44)39-28-22(21-9-4-11-24(35)27(21)36)13-14-26(29-23(28)10-5-16-37-29)46-33(45)41-18-7-8-20(15-19-41)42-25-12-6-17-38-30(25)40-31(42)43/h4-6,9-12,16-17,20,22,26,28H,7-8,13-15,18-19H2,1-3H3,(H,39,44)(H,38,40,43)/t20?,22-,26+,28-/m0/s1.

What are the key properties of [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate?

[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate has a molecular weight of 648.71 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 175981884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).