4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide

C54H61F2N9O8 — CID 171072678

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide (PubChem CID 171072678) has the molecular formula C54H61F2N9O8 and a molecular weight of 1002.13 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide
• PubChem CID: 171072678
• Molecular Formula: C54H61F2N9O8
• Molecular Weight: 1002.13 g/mol
• Exact Mass: 1001.46
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC)N5CC(=C)C6)nc4c3F)c12.CCCC(C=O)N1Cc2cc(OCCNC=O)ccc2C1=O.CNC=O
• InChI: InChI=1S/C36H36F2N6O3.C16H20N2O4.C2H5NO/c1-4-26-29(37)8-5-21-11-25(45)12-27(30(21)26)32-31(38)33-28(14-39-32)34(43-16-22-6-7-23(17-43)40-22)42-35(41-33)47-19-36-10-9-24(18-46-3)44(36)15-20(2)13-36;1-2-3-13(10-19)18-9-12-8-14(22-7-6-17-11-20)4-5-15(12)16(18)21;1-3-2-4/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3;4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H,17,20);2H,1H3,(H,3,4)/t22?,23?,24-,36-;;/m0../s1
• InChIKey: NVHSIAWFSDGGSE-NWZILSIQSA-N
• XLogP: 5.44
• TPSA: 200.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide (CID 171072678) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC)N5CC(=C)C6)nc4c3F)c12.CCCC(C=O)N1Cc2cc(OCCNC=O)ccc2C1=O.CNC=O.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide?

The InChIKey is NVHSIAWFSDGGSE-NWZILSIQSA-N. The full InChI is InChI=1S/C36H36F2N6O3.C16H20N2O4.C2H5NO/c1-4-26-29(37)8-5-21-11-25(45)12-27(30(21)26)32-31(38)33-28(14-39-32)34(43-16-22-6-7-23(17-43)40-22)42-35(41-33)47-19-36-10-9-24(18-46-3)44(36)15-20(2)13-36;1-2-3-13(10-19)18-9-12-8-14(22-7-6-17-11-20)4-5-15(12)16(18)21;1-3-2-4/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3;4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H,17,20);2H,1H3,(H,3,4)/t22?,23?,24-,36-;;/m0../s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide has a molecular weight of 1002.13 g/mol, XLogP of 5.44, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-methylformamide;N-[2-[[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-5-yl]oxy]ethyl]formamide is sourced from PubChem (CID 171072678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).