N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide

C45H50F3N7O4 — CID 178000268

About N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide

N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide (PubChem CID 178000268) has the molecular formula C45H50F3N7O4 and a molecular weight of 809.93 g/mol. Its IUPAC name is N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide
• PubChem CID: 178000268
• Molecular Formula: C45H50F3N7O4
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.39
• IUPAC Name: N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)CCCCCCCCNC(=O)C=C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C45H50F3N7O4/c1-3-33-36(47)16-13-28-20-32(56)21-34(39(28)33)41-40(48)42-35(23-50-41)43(52-44(51-42)59-27-45-17-11-19-54(45)24-29(46)22-45)53-25-30-14-15-31(26-53)55(30)38(58)12-9-7-5-6-8-10-18-49-37(57)4-2/h1,4,13,16,20-21,23,29-31,56H,2,5-12,14-15,17-19,22,24-27H2,(H,49,57)/t29-,30?,31?,45+/m1/s1
• InChIKey: OMJLKLRNDPNIAG-DEJJZBGISA-N
• XLogP: 6.98
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide?

The IUPAC name of N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide (CID 178000268) is N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide.

What is the SMILES notation for N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide?

The canonical SMILES for N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)CCCCCCCCNC(=O)C=C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide?

The InChIKey is OMJLKLRNDPNIAG-DEJJZBGISA-N. The full InChI is InChI=1S/C45H50F3N7O4/c1-3-33-36(47)16-13-28-20-32(56)21-34(39(28)33)41-40(48)42-35(23-50-41)43(52-44(51-42)59-27-45-17-11-19-54(45)24-29(46)22-45)53-25-30-14-15-31(26-53)55(30)38(58)12-9-7-5-6-8-10-18-49-37(57)4-2/h1,4,13,16,20-21,23,29-31,56H,2,5-12,14-15,17-19,22,24-27H2,(H,49,57)/t29-,30?,31?,45+/m1/s1.

What are the key properties of N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide?

N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide has a molecular weight of 809.93 g/mol, XLogP of 6.98, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-9-oxononyl]prop-2-enamide is sourced from PubChem (CID 178000268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).