[5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate

C28H21F2N3O6 — CID 58240701

IUPAC[5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(F)c(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)cc1=O
InChIInChI=1S/C28H21F2N3O6/c1-28(2,3)27(36)38-13-32-12-18(30)14(9-20(32)34)11-33-19-10-17(29)15-6-8-37-24(15)22(19)21-16-5-4-7-31-25(16)39-26(35)23(21)33/h4-10,12H,11,13H2,1-3H3
InChIKeyFHUNRINFUMXMOM-UHFFFAOYSA-N
MW533.49 g/mol
LogP5.08
Rot. Bonds4

About [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate

[5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate (PubChem CID 58240701) has the molecular formula C28H21F2N3O6 and a molecular weight of 533.49 g/mol. Its IUPAC name is [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate
PubChem CID58240701
Molecular FormulaC28H21F2N3O6
Molecular Weight533.49 g/mol
Exact Mass533.14
IUPAC Name[5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(F)c(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)cc1=O
InChIInChI=1S/C28H21F2N3O6/c1-28(2,3)27(36)38-13-32-12-18(30)14(9-20(32)34)11-33-19-10-17(29)15-6-8-37-24(15)22(19)21-16-5-4-7-31-25(16)39-26(35)23(21)33/h4-10,12H,11,13H2,1-3H3
InChIKeyFHUNRINFUMXMOM-UHFFFAOYSA-N
XLogP5.08
TPSA109.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate (CID 58240701) is [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(F)c(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)cc1=O.
What is the InChIKey of [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
The InChIKey is FHUNRINFUMXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O6/c1-28(2,3)27(36)38-13-32-12-18(30)14(9-20(32)34)11-33-19-10-17(29)15-6-8-37-24(15)22(19)21-16-5-4-7-31-25(16)39-26(35)23(21)33/h4-10,12H,11,13H2,1-3H3.
What are the key properties of [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
[5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate has a molecular weight of 533.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58240701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).