(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione

C28H36FN2O10P — CID 161435402

IUPAC(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
SMILESC[C@@H]1N[P@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCCCCOC1=O
InChIInChI=1S/C28H36FN2O10P/c1-19-26(35)37-16-10-5-3-4-9-13-24(34)40-25-22(18-38-42(36,30-19)41-21-11-7-6-8-12-21)39-27(28(25,2)29)31-15-14-20(32)17-23(31)33/h6-8,11-12,14-15,19,22,25,27H,3-5,9-10,13,16-18H2,1-2H3,(H,30,36)/t19-,22+,25+,27+,28+,42+/m0/s1
InChIKeyUTROLOSGOBNWKP-NGPBMQDSSA-N
MW610.57 g/mol
LogP3.75
Rot. Bonds3

About (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione

(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione (PubChem CID 161435402) has the molecular formula C28H36FN2O10P and a molecular weight of 610.57 g/mol. Its IUPAC name is (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione.

Molecular Properties

Compound Name(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
PubChem CID161435402
Molecular FormulaC28H36FN2O10P
Molecular Weight610.57 g/mol
Exact Mass610.21
IUPAC Name(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
SMILESC[C@@H]1N[P@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCCCCOC1=O
InChIInChI=1S/C28H36FN2O10P/c1-19-26(35)37-16-10-5-3-4-9-13-24(34)40-25-22(18-38-42(36,30-19)41-21-11-7-6-8-12-21)39-27(28(25,2)29)31-15-14-20(32)17-23(31)33/h6-8,11-12,14-15,19,22,25,27H,3-5,9-10,13,16-18H2,1-2H3,(H,30,36)/t19-,22+,25+,27+,28+,42+/m0/s1
InChIKeyUTROLOSGOBNWKP-NGPBMQDSSA-N
XLogP3.75
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione?
The IUPAC name of (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione (CID 161435402) is (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione.
What is the SMILES notation for (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione?
The canonical SMILES for (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione is C[C@@H]1N[P@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCCCCOC1=O.
What is the InChIKey of (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione?
The InChIKey is UTROLOSGOBNWKP-NGPBMQDSSA-N. The full InChI is InChI=1S/C28H36FN2O10P/c1-19-26(35)37-16-10-5-3-4-9-13-24(34)40-25-22(18-38-42(36,30-19)41-21-11-7-6-8-12-21)39-27(28(25,2)29)31-15-14-20(32)17-23(31)33/h6-8,11-12,14-15,19,22,25,27H,3-5,9-10,13,16-18H2,1-2H3,(H,30,36)/t19-,22+,25+,27+,28+,42+/m0/s1.
What are the key properties of (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione?
(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione has a molecular weight of 610.57 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione is sourced from PubChem (CID 161435402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).