2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide

C46H59FN8O6 — CID 170625683

About 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide

2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide (PubChem CID 170625683) has the molecular formula C46H59FN8O6 and a molecular weight of 839.03 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide
• PubChem CID: 170625683
• Molecular Formula: C46H59FN8O6
• Molecular Weight: 839.03 g/mol
• Exact Mass: 838.45
• IUPAC Name: 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)c1ccc(N2CCC(CC(=O)N3CCC(Oc4cccc(N5C6COCC5CN(C(/C=C(\N)c5ccccc5O)=C(N)N)C6)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C46H59FN8O6/c1-2-6-37(46(59)51-29-56)31-11-12-41(39(47)22-31)52-17-13-30(14-18-52)21-44(58)53-19-15-35(16-20-53)61-36-8-5-7-32(23-36)55-33-25-54(26-34(55)28-60-27-33)42(45(49)50)24-40(48)38-9-3-4-10-43(38)57/h3-5,7-12,22-24,29-30,33-35,37,57H,2,6,13-21,25-28,48-50H2,1H3,(H,51,56,59)/b40-24-
• InChIKey: CRIIOVMCNYXMFW-FZSDHLTPSA-N
• XLogP: 4.34
• TPSA: 192.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

The IUPAC name of 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide (CID 170625683) is 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide.

What is the SMILES notation for 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

The canonical SMILES for 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide is CCCC(C(=O)NC=O)c1ccc(N2CCC(CC(=O)N3CCC(Oc4cccc(N5C6COCC5CN(C(/C=C(\N)c5ccccc5O)=C(N)N)C6)c4)CC3)CC2)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

The InChIKey is CRIIOVMCNYXMFW-FZSDHLTPSA-N. The full InChI is InChI=1S/C46H59FN8O6/c1-2-6-37(46(59)51-29-56)31-11-12-41(39(47)22-31)52-17-13-30(14-18-52)21-44(58)53-19-15-35(16-20-53)61-36-8-5-7-32(23-36)55-33-25-54(26-34(55)28-60-27-33)42(45(49)50)24-40(48)38-9-3-4-10-43(38)57/h3-5,7-12,22-24,29-30,33-35,37,57H,2,6,13-21,25-28,48-50H2,1H3,(H,51,56,59)/b40-24-.

What are the key properties of 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide?

2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide has a molecular weight of 839.03 g/mol, XLogP of 4.34, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[4-[2-oxo-2-[4-[3-[7-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-N-formylpentanamide is sourced from PubChem (CID 170625683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).