N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

C31H37FN2O5 — CID 44201564

About N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 44201564) has the molecular formula C31H37FN2O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 44201564
• Molecular Formula: C31H37FN2O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.27
• IUPAC Name: N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C1C[C@@H]2COC(=O)[C@H](C/C=C\C[C@@H](C(=O)N2C1)CC(=O)N(CCO)CC3=CC=CC=C3)CC4=CC=C(C=C4)F
• InChI: InChI=1S/C31H37FN2O5/c32-27-14-12-23(13-15-27)19-26-10-5-4-9-25(30(37)34-16-6-11-28(34)22-39-31(26)38)20-29(36)33(17-18-35)21-24-7-2-1-3-8-24/h1-5,7-8,12-15,25-26,28,35H,6,9-11,16-22H2/b5-4-/t25-,26-,28-/m1/s1
• InChIKey: KUXKLBVJUASLRY-UIDCVOIVSA-N
• XLogP: 3.60
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: 837

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (CID 44201564) is N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is C1C[C@@H]2COC(=O)[C@H](C/C=C\C[C@@H](C(=O)N2C1)CC(=O)N(CCO)CC3=CC=CC=C3)CC4=CC=C(C=C4)F.

What is the InChIKey of N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is KUXKLBVJUASLRY-UIDCVOIVSA-N. The full InChI is InChI=1S/C31H37FN2O5/c32-27-14-12-23(13-15-27)19-26-10-5-4-9-25(30(37)34-16-6-11-28(34)22-39-31(26)38)20-29(36)33(17-18-35)21-24-7-2-1-3-8-24/h1-5,7-8,12-15,25-26,28,35H,6,9-11,16-22H2/b5-4-/t25-,26-,28-/m1/s1.

What are the key properties of N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 536.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44201564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).