4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

C49H56FN9O6 — CID 174365940

About 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 174365940) has the molecular formula C49H56FN9O6 and a molecular weight of 886.04 g/mol. Its IUPAC name is 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 174365940
• Molecular Formula: C49H56FN9O6
• Molecular Weight: 886.04 g/mol
• Exact Mass: 885.43
• IUPAC Name: 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• SMILES: CN(C(=O)N1CCC(Oc2cc(F)cc(C34C[C@H]5CN(c6cc(-c7ccccc7O)nnc6N)C[C@@H](C3)C54)c2)CC1)C1CCN(c2cccc3c2OCCN3[C@H]2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C49H56FN9O6/c1-55(33-11-15-56(16-12-33)38-6-4-7-39-45(38)64-20-19-59(39)40-9-10-43(61)52-47(40)62)48(63)57-17-13-34(14-18-57)65-35-22-31(21-32(50)23-35)49-25-29-27-58(28-30(26-49)44(29)49)41-24-37(53-54-46(41)51)36-5-2-3-8-42(36)60/h2-8,21-24,29-30,33-34,40,44,60H,9-20,25-28H2,1H3,(H2,51,54)(H,52,61,62)/t29-,30+,40-,44?,49?/m0/s1
• InChIKey: MDIJEEYEMJQDIM-ISAGGLLBSA-N
• XLogP: 5.55
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.04
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (CID 174365940) is 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is CN(C(=O)N1CCC(Oc2cc(F)cc(C34C[C@H]5CN(c6cc(-c7ccccc7O)nnc6N)C[C@@H](C3)C54)c2)CC1)C1CCN(c2cccc3c2OCCN3[C@H]2CCC(=O)NC2=O)CC1.

What is the InChIKey of 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is MDIJEEYEMJQDIM-ISAGGLLBSA-N. The full InChI is InChI=1S/C49H56FN9O6/c1-55(33-11-15-56(16-12-33)38-6-4-7-39-45(38)64-20-19-59(39)40-9-10-43(61)52-47(40)62)48(63)57-17-13-34(14-18-57)65-35-22-31(21-32(50)23-35)49-25-29-27-58(28-30(26-49)44(29)49)41-24-37(53-54-46(41)51)36-5-2-3-8-42(36)60/h2-8,21-24,29-30,33-34,40,44,60H,9-20,25-28H2,1H3,(H2,51,54)(H,52,61,62)/t29-,30+,40-,44?,49?/m0/s1.

What are the key properties of 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 886.04 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 174365940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).