4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol

C31H39ClF3N7O4 — CID 176662529

About 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol

4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol (PubChem CID 176662529) has the molecular formula C31H39ClF3N7O4 and a molecular weight of 666.15 g/mol. Its IUPAC name is 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol.

Molecular Properties

• Compound Name: 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol
• PubChem CID: 176662529
• Molecular Formula: C31H39ClF3N7O4
• Molecular Weight: 666.15 g/mol
• Exact Mass: 665.27
• IUPAC Name: 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol
• SMILES: C=N/C(F)=c1/c(N2CCOCC(O)C2)nc(OCC23CCCNC2CCC3)n/c1=C(\F)Cc1c(Cl)c(C)cc2[nH]ncc12.OCF
• InChI: InChI=1S/C30H36ClF2N7O3.CH3FO/c1-17-11-22-20(13-36-39-22)19(25(17)31)12-21(32)26-24(27(33)34-2)28(40-9-10-42-15-18(41)14-40)38-29(37-26)43-16-30-6-3-5-23(30)35-8-4-7-30;2-1-3/h11,13,18,23,35,41H,2-10,12,14-16H2,1H3,(H,36,39);3H,1H2/b26-21-,27-24+
• InChIKey: GLKIYESOLHDUDB-QWWXOBLUSA-N
• XLogP: 2.78
• TPSA: 141.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.15
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol?

The IUPAC name of 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol (CID 176662529) is 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol.

What is the SMILES notation for 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol?

The canonical SMILES for 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol is C=N/C(F)=c1/c(N2CCOCC(O)C2)nc(OCC23CCCNC2CCC3)n/c1=C(\F)Cc1c(Cl)c(C)cc2[nH]ncc12.OCF.

What is the InChIKey of 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol?

The InChIKey is GLKIYESOLHDUDB-QWWXOBLUSA-N. The full InChI is InChI=1S/C30H36ClF2N7O3.CH3FO/c1-17-11-22-20(13-36-39-22)19(25(17)31)12-21(32)26-24(27(33)34-2)28(40-9-10-42-15-18(41)14-40)38-29(37-26)43-16-30-6-3-5-23(30)35-8-4-7-30;2-1-3/h11,13,18,23,35,41H,2-10,12,14-16H2,1H3,(H,36,39);3H,1H2/b26-21-,27-24+;.

What are the key properties of 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol?

4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol has a molecular weight of 666.15 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol is sourced from PubChem (CID 176662529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).