4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane

C41H57ClFN7O5 — CID 176662656

About 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane

4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane (PubChem CID 176662656) has the molecular formula C41H57ClFN7O5 and a molecular weight of 782.40 g/mol. Its IUPAC name is 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane.

Molecular Properties

• Compound Name: 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
• PubChem CID: 176662656
• Molecular Formula: C41H57ClFN7O5
• Molecular Weight: 782.40 g/mol
• Exact Mass: 781.41
• IUPAC Name: 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
• SMILES: CC.[H]/N=C/c1c(N)cc(Cl)c(C)c1-c1nc(OC)c2c(N3CCOCC(C)(O)C3)nc(OCC34CCCC3N(C3CCC5(CCO5)CC3)CCC4)nc2c1F
• InChI: InChI=1S/C39H51ClFN7O5.C2H6/c1-23-26(40)18-27(43)25(19-42)29(23)32-31(41)33-30(35(44-32)50-3)34(47-15-17-51-21-37(2,49)20-47)46-36(45-33)52-22-38-9-4-6-28(38)48(14-5-10-38)24-7-11-39(12-8-24)13-16-53-39;1-2/h18-19,24,28,42,49H,4-17,20-22,43H2,1-3H3;1-2H3/b42-19+
• InChIKey: GRFVEEZLMAZPCK-CQNDHJSFSA-N
• XLogP: 7.11
• TPSA: 152.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.40
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

The IUPAC name of 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane (CID 176662656) is 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane.

What is the SMILES notation for 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

The canonical SMILES for 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane is CC.[H]/N=C/c1c(N)cc(Cl)c(C)c1-c1nc(OC)c2c(N3CCOCC(C)(O)C3)nc(OCC34CCCC3N(C3CCC5(CCO5)CC3)CCC4)nc2c1F.

What is the InChIKey of 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

The InChIKey is GRFVEEZLMAZPCK-CQNDHJSFSA-N. The full InChI is InChI=1S/C39H51ClFN7O5.C2H6/c1-23-26(40)18-27(43)25(19-42)29(23)32-31(41)33-30(35(44-32)50-3)34(47-15-17-51-21-37(2,49)20-47)46-36(45-33)52-22-38-9-4-6-28(38)48(14-5-10-38)24-7-11-39(12-8-24)13-16-53-39;1-2/h18-19,24,28,42,49H,4-17,20-22,43H2,1-3H3;1-2H3/b42-19+;.

What are the key properties of 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane?

4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane has a molecular weight of 782.40 g/mol, XLogP of 7.11, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-amino-5-chloro-2-methanimidoyl-6-methylphenyl)-8-fluoro-5-methoxy-2-[[1-(1-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane is sourced from PubChem (CID 176662656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).