4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H36F2N6O2 — CID 171590853

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171590853) has the molecular formula C36H36F2N6O2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171590853
• Molecular Formula: C36H36F2N6O2
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.29
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCCCN5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C36H36F2N6O2/c1-3-26-29(37)10-7-22-13-25(45)14-27(30(22)26)32-31(38)33-28(16-39-32)34(43-18-23-8-9-24(19-43)40-23)42-35(41-33)46-20-36-11-5-4-6-12-44(36)17-21(2)15-36/h1,7,10,13-14,16,23-24,40,45H,2,4-6,8-9,11-12,15,17-20H2/t23-,24+,36?
• InChIKey: CZZJGTHAZHKRFR-PCEFRLEOSA-N
• XLogP: 5.70
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171590853) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCCCN5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is CZZJGTHAZHKRFR-PCEFRLEOSA-N. The full InChI is InChI=1S/C36H36F2N6O2/c1-3-26-29(37)10-7-22-13-25(45)14-27(30(22)26)32-31(38)33-28(16-39-32)34(43-18-23-8-9-24(19-43)40-23)42-35(41-33)46-20-36-11-5-4-6-12-44(36)17-21(2)15-36/h1,7,10,13-14,16,23-24,40,45H,2,4-6,8-9,11-12,15,17-20H2/t23-,24+,36?.

What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 622.72 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-methylidene-3,5,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171590853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).