1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one

C28H29F2N7O2 — CID 166535551

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one (PubChem CID 166535551) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one
• PubChem CID: 166535551
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)c2n1
• InChI: InChI=1S/C28H29F2N7O2/c1-36-9-3-5-18(36)14-39-28-34-24-19(27(35-28)37-12-16-7-8-17(13-37)32-16)11-31-26(23(24)30)25-22-15(10-21(38)33-25)4-2-6-20(22)29/h2,4,6,10-11,16-18,32H,3,5,7-9,12-14H2,1H3,(H,33,38)/t16?,17?,18-/m0/s1
• InChIKey: IIPFYLDEWLDXRD-ABHNRTSZSA-N
• XLogP: 3.23
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one (CID 166535551) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)c2n1.

What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

The InChIKey is IIPFYLDEWLDXRD-ABHNRTSZSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-36-9-3-5-18(36)14-39-28-34-24-19(27(35-28)37-12-16-7-8-17(13-37)32-16)11-31-26(23(24)30)25-22-15(10-21(38)33-25)4-2-6-20(22)29/h2,4,6,10-11,16-18,32H,3,5,7-9,12-14H2,1H3,(H,33,38)/t16?,17?,18-/m0/s1.

What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one?

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one has a molecular weight of 533.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 166535551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).