(3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C37H41FN8O4 — CID 170625406

About (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

(3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170625406) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170625406
• Molecular Formula: C37H41FN8O4
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.32
• IUPAC Name: (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2cccc(F)c2O)cc1-c1cnn(C2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)c1
• InChI: InChI=1S/C37H41FN8O4/c38-29-5-1-4-27(34(29)48)30-19-28(36(39)43-42-30)23-20-40-46(21-23)25-13-15-44(16-14-25)24-9-7-22(8-10-24)26-3-2-6-31-35(26)50-18-17-45(31)32-11-12-33(47)41-37(32)49/h1-6,19-22,24-25,32,48H,7-18H2,(H2,39,43)(H,41,47,49)/t22?,24?,32-/m0/s1
• InChIKey: HAFDGGAVDHIZLK-HXPLHXQISA-N
• XLogP: 4.80
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170625406) is (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2cccc(F)c2O)cc1-c1cnn(C2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)c1.

What is the InChIKey of (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is HAFDGGAVDHIZLK-HXPLHXQISA-N. The full InChI is InChI=1S/C37H41FN8O4/c38-29-5-1-4-27(34(29)48)30-19-28(36(39)43-42-30)23-20-40-46(21-23)25-13-15-44(16-14-25)24-9-7-22(8-10-24)26-3-2-6-31-35(26)50-18-17-45(31)32-11-12-33(47)41-37(32)49/h1-6,19-22,24-25,32,48H,7-18H2,(H2,39,43)(H,41,47,49)/t22?,24?,32-/m0/s1.

What are the key properties of (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

(3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 680.79 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[8-[4-[4-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).