3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one

C46H26F4N8O2 — CID 123940459

About 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one

3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 123940459) has the molecular formula C46H26F4N8O2 and a molecular weight of 798.76 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one
• PubChem CID: 123940459
• Molecular Formula: C46H26F4N8O2
• Molecular Weight: 798.76 g/mol
• Exact Mass: 798.21
• IUPAC Name: 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one
• SMILES: O=c1c2ncccc2ncn1Cc1c(F)cc(-c2ccc3ncc(-c4cnc5c(=O)n(Cc6c(F)cc(-c7ccc8cnccc8c7)cc6F)cnc5c4)cc3c2)cc1F
• InChI: InChI=1S/C46H26F4N8O2/c47-36-13-29(25-3-4-28-18-51-9-7-27(28)10-25)14-37(48)35(36)22-58-24-56-42-17-33(20-54-44(42)46(58)60)32-12-31-11-26(5-6-40(31)53-19-32)30-15-38(49)34(39(50)16-30)21-57-23-55-41-2-1-8-52-43(41)45(57)59/h1-20,23-24H,21-22H2
• InChIKey: JJOTWLDRKDIOTQ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 121.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.76
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one (CID 123940459) is 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one is O=c1c2ncccc2ncn1Cc1c(F)cc(-c2ccc3ncc(-c4cnc5c(=O)n(Cc6c(F)cc(-c7ccc8cnccc8c7)cc6F)cnc5c4)cc3c2)cc1F.

What is the InChIKey of 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one?

The InChIKey is JJOTWLDRKDIOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F4N8O2/c47-36-13-29(25-3-4-28-18-51-9-7-27(28)10-25)14-37(48)35(36)22-58-24-56-42-17-33(20-54-44(42)46(58)60)32-12-31-11-26(5-6-40(31)53-19-32)30-15-38(49)34(39(50)16-30)21-57-23-55-41-2-1-8-52-43(41)45(57)59/h1-20,23-24H,21-22H2.

What are the key properties of 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one?

3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 798.76 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-4-isoquinolin-6-ylphenyl)methyl]-7-[6-[3,5-difluoro-4-[(4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]quinolin-3-yl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 123940459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).