4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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

C47H54F2N10O7 — CID 177116135

About 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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 177116135) has the molecular formula C47H54F2N10O7 and a molecular weight of 909.01 g/mol. Its IUPAC name is 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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: 177116135
• Molecular Formula: C47H54F2N10O7
• Molecular Weight: 909.01 g/mol
• Exact Mass: 908.41
• IUPAC Name: 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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(N3[C@@H]4COC[C@@H]3CN(c3cc(-c5cccc(F)c5O)nnc3N)C4)c2)CC1)C1CCN(c2cccc3c2OCCN3[C@H]2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C47H54F2N10O7/c1-54(29-10-14-55(15-11-29)38-6-3-7-39-44(38)65-19-18-58(39)40-8-9-42(60)51-46(40)62)47(63)56-16-12-33(13-17-56)66-34-21-28(48)20-30(22-34)59-31-24-57(25-32(59)27-64-26-31)41-23-37(52-53-45(41)50)35-4-2-5-36(49)43(35)61/h2-7,20-23,29,31-33,40,61H,8-19,24-27H2,1H3,(H2,50,53)(H,51,60,62)/t31-,32-,40-/m0/s1
• InChIKey: IQBYRHCQCUNNDI-VRTXHTCJSA-N
• XLogP: 4.37
• TPSA: 182.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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 177116135) is 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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(N3[C@@H]4COC[C@@H]3CN(c3cc(-c5cccc(F)c5O)nnc3N)C4)c2)CC1)C1CCN(c2cccc3c2OCCN3[C@H]2CCC(=O)NC2=O)CC1.

What is the InChIKey of 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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 IQBYRHCQCUNNDI-VRTXHTCJSA-N. The full InChI is InChI=1S/C47H54F2N10O7/c1-54(29-10-14-55(15-11-29)38-6-3-7-39-44(38)65-19-18-58(39)40-8-9-42(60)51-46(40)62)47(63)56-16-12-33(13-17-56)66-34-21-28(48)20-30(22-34)59-31-24-57(25-32(59)27-64-26-31)41-23-37(52-53-45(41)50)35-4-2-5-36(49)43(35)61/h2-7,20-23,29,31-33,40,61H,8-19,24-27H2,1H3,(H2,50,53)(H,51,60,62)/t31-,32-,40-/m0/s1.

What are the key properties of 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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 909.01 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-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 177116135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).