N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine

C28H29FN2O3P+ — CID 2308626

IUPACN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine
SMILESO=P1(NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C28H28FN2O3P/c29-25-13-11-22(12-14-25)26(31-15-17-33-18-16-31)19-30-35(32)20-27(23-7-3-1-4-8-23)34-28(21-35)24-9-5-2-6-10-24/h1-14,20-21,26H,15-19H2,(H,30,32)/p+1/t26-/m0/s1
InChIKeyIHLJNWKWSDFNBK-SANMLTNESA-O
MW491.52 g/mol
LogP4.68
Rot. Bonds7

About N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine (PubChem CID 2308626) has the molecular formula C28H29FN2O3P+ and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine
PubChem CID2308626
Molecular FormulaC28H29FN2O3P+
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine
SMILESO=P1(NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C28H28FN2O3P/c29-25-13-11-22(12-14-25)26(31-15-17-33-18-16-31)19-30-35(32)20-27(23-7-3-1-4-8-23)34-28(21-35)24-9-5-2-6-10-24/h1-14,20-21,26H,15-19H2,(H,30,32)/p+1/t26-/m0/s1
InChIKeyIHLJNWKWSDFNBK-SANMLTNESA-O
XLogP4.68
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine (CID 2308626) is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine is O=P1(NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine?
The InChIKey is IHLJNWKWSDFNBK-SANMLTNESA-O. The full InChI is InChI=1S/C28H28FN2O3P/c29-25-13-11-22(12-14-25)26(31-15-17-33-18-16-31)19-30-35(32)20-27(23-7-3-1-4-8-23)34-28(21-35)24-9-5-2-6-10-24/h1-14,20-21,26H,15-19H2,(H,30,32)/p+1/t26-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine?
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine has a molecular weight of 491.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine is sourced from PubChem (CID 2308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).