(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C38H41FN8O4 — CID 170624876

About (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170624876) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170624876
• Molecular Formula: C38H41FN8O4
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.32
• IUPAC Name: (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2cccc(F)c2O)cc1-c1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@@H]4CCC(=O)NC4=O)CC3)CC2)ccn1
• InChI: InChI=1S/C38H41FN8O4/c39-29-5-1-4-27(35(29)49)31-22-28(37(40)44-43-31)30-21-25(13-14-41-30)46-17-15-45(16-18-46)24-9-7-23(8-10-24)26-3-2-6-32-36(26)51-20-19-47(32)33-11-12-34(48)42-38(33)50/h1-6,13-14,21-24,33,49H,7-12,15-20H2,(H2,40,44)(H,42,48,50)/t23?,24?,33-/m1/s1
• InChIKey: JCNCEMCDMURFOT-KVEAWRJYSA-N
• XLogP: 4.48
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	4.48
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 (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170624876) is (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2cccc(F)c2O)cc1-c1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@@H]4CCC(=O)NC4=O)CC3)CC2)ccn1.

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

The InChIKey is JCNCEMCDMURFOT-KVEAWRJYSA-N. The full InChI is InChI=1S/C38H41FN8O4/c39-29-5-1-4-27(35(29)49)31-22-28(37(40)44-43-31)30-21-25(13-14-41-30)46-17-15-45(16-18-46)24-9-7-23(8-10-24)26-3-2-6-32-36(26)51-20-19-47(32)33-11-12-34(48)42-38(33)50/h1-6,13-14,21-24,33,49H,7-12,15-20H2,(H2,40,44)(H,42,48,50)/t23?,24?,33-/m1/s1.

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

(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 692.80 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).