(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one

C33H24F3N7O3 — CID 170449042

About (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one

(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one (PubChem CID 170449042) has the molecular formula C33H24F3N7O3 and a molecular weight of 623.60 g/mol. Its IUPAC name is (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
• PubChem CID: 170449042
• Molecular Formula: C33H24F3N7O3
• Molecular Weight: 623.60 g/mol
• Exact Mass: 623.19
• IUPAC Name: (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C(F)=C/c5cnccn5)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C33H24F3N7O3/c1-3-22-25(34)7-4-17-10-21(44)12-23(27(17)22)29-28(36)30-24(14-39-29)31(41-33(40-30)46-2)42-15-19-5-6-20(16-42)43(19)32(45)26(35)11-18-13-37-8-9-38-18/h1,4,7-14,19-20,44H,5-6,15-16H2,2H3/b26-11-
• InChIKey: KTSHAWSENCAWSY-RAWMCFOBSA-N
• XLogP: 4.80
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one (CID 170449042) is (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C(F)=C/c5cnccn5)nc(OC)nc4c3F)c12.

What is the InChIKey of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

The InChIKey is KTSHAWSENCAWSY-RAWMCFOBSA-N. The full InChI is InChI=1S/C33H24F3N7O3/c1-3-22-25(34)7-4-17-10-21(44)12-23(27(17)22)29-28(36)30-24(14-39-29)31(41-33(40-30)46-2)42-15-19-5-6-20(16-42)43(19)32(45)26(35)11-18-13-37-8-9-38-18/h1,4,7-14,19-20,44H,5-6,15-16H2,2H3/b26-11-.

What are the key properties of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one?

(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one has a molecular weight of 623.60 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170449042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).