2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one

C31H32ClF2N7O3 — CID 167241860

About 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one

2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one (PubChem CID 167241860) has the molecular formula C31H32ClF2N7O3 and a molecular weight of 624.09 g/mol. Its IUPAC name is 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

• Compound Name: 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one
• PubChem CID: 167241860
• Molecular Formula: C31H32ClF2N7O3
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.22
• IUPAC Name: 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one
• SMILES: O=c1c2cc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CNCC3CN4)c2cnn1-c1cc(O)cc2ccc(Cl)c(F)c12
• InChI: InChI=1S/C31H32ClF2N7O3/c32-24-3-2-17-6-21(42)7-25(27(17)28(24)34)41-30(43)22-8-26(44-16-31-4-1-5-39(31)14-18(33)9-31)38-29(23(22)13-37-41)40-15-19-10-35-11-20(40)12-36-19/h2-3,6-8,13,18-20,35-36,42H,1,4-5,9-12,14-16H2/t18-,19?,20?,31+/m1/s1
• InChIKey: OWAIGOILHSAMGF-RMIANRRMSA-N
• XLogP: 3.14
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one?

The IUPAC name of 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one (CID 167241860) is 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one.

What is the SMILES notation for 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one?

The canonical SMILES for 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one is O=c1c2cc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CNCC3CN4)c2cnn1-c1cc(O)cc2ccc(Cl)c(F)c12.

What is the InChIKey of 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one?

The InChIKey is OWAIGOILHSAMGF-RMIANRRMSA-N. The full InChI is InChI=1S/C31H32ClF2N7O3/c32-24-3-2-17-6-21(42)7-25(27(17)28(24)34)41-30(43)22-8-26(44-16-31-4-1-5-39(31)14-18(33)9-31)38-29(23(22)13-37-41)40-15-19-10-35-11-20(40)12-36-19/h2-3,6-8,13,18-20,35-36,42H,1,4-5,9-12,14-16H2/t18-,19?,20?,31+/m1/s1.

What are the key properties of 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one?

2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one has a molecular weight of 624.09 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 167241860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).