2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid

C27H36N3O4P — CID 126704613

IUPAC2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid
SMILESCC1C[C@@H](C)CC(N2C3=CC(n4c(=O)c(CCP(=O)(O)O)nc5ccccc54)C=C2C3)C[C@@H](C)C1
InChIInChI=1S/C27H36N3O4P/c1-17-10-18(2)12-20(13-19(3)11-17)29-21-14-22(29)16-23(15-21)30-26-7-5-4-6-24(26)28-25(27(30)31)8-9-35(32,33)34/h4-7,15-20,23H,8-14H2,1-3H3,(H2,32,33,34)/t17?,18-,19+,20?
InChIKeyRYFYJPGLUKCNSF-REPIYIIUSA-N
MW497.58 g/mol
LogP5.00
Rot. Bonds5

About 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid

2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid (PubChem CID 126704613) has the molecular formula C27H36N3O4P and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid
PubChem CID126704613
Molecular FormulaC27H36N3O4P
Molecular Weight497.58 g/mol
Exact Mass497.24
IUPAC Name2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid
SMILESCC1C[C@@H](C)CC(N2C3=CC(n4c(=O)c(CCP(=O)(O)O)nc5ccccc54)C=C2C3)C[C@@H](C)C1
InChIInChI=1S/C27H36N3O4P/c1-17-10-18(2)12-20(13-19(3)11-17)29-21-14-22(29)16-23(15-21)30-26-7-5-4-6-24(26)28-25(27(30)31)8-9-35(32,33)34/h4-7,15-20,23H,8-14H2,1-3H3,(H2,32,33,34)/t17?,18-,19+,20?
InChIKeyRYFYJPGLUKCNSF-REPIYIIUSA-N
XLogP5.00
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid (CID 126704613) is 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid is CC1C[C@@H](C)CC(N2C3=CC(n4c(=O)c(CCP(=O)(O)O)nc5ccccc54)C=C2C3)C[C@@H](C)C1.
What is the InChIKey of 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid?
The InChIKey is RYFYJPGLUKCNSF-REPIYIIUSA-N. The full InChI is InChI=1S/C27H36N3O4P/c1-17-10-18(2)12-20(13-19(3)11-17)29-21-14-22(29)16-23(15-21)30-26-7-5-4-6-24(26)28-25(27(30)31)8-9-35(32,33)34/h4-7,15-20,23H,8-14H2,1-3H3,(H2,32,33,34)/t17?,18-,19+,20?.
What are the key properties of 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid?
2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid has a molecular weight of 497.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-[6-[(3R,7S)-3,5,7-trimethylcyclooctyl]-6-azabicyclo[3.1.1]hepta-1,4-dien-3-yl]quinoxalin-2-yl]ethylphosphonic acid is sourced from PubChem (CID 126704613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).