[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate

C22H26FN3O6 — CID 53321468

IUPAC[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate
SMILESO=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26FN3O6/c23-15-6-5-12(9-17(15)26(30)31)22(29)32-18-10-16-14-4-2-8-24-7-1-3-13(19(14)24)11-25(16)21(28)20(18)27/h5-6,9,13-14,16,18-20,27H,1-4,7-8,10-11H2/t13-,14+,16+,18?,19-,20?/m0/s1
InChIKeyRZJQSNMDLPXBRA-CQWTXSJPSA-N
MW447.46 g/mol
LogP1.73
Rot. Bonds3

About [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate

[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate (PubChem CID 53321468) has the molecular formula C22H26FN3O6 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate
PubChem CID53321468
Molecular FormulaC22H26FN3O6
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate
SMILESO=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26FN3O6/c23-15-6-5-12(9-17(15)26(30)31)22(29)32-18-10-16-14-4-2-8-24-7-1-3-13(19(14)24)11-25(16)21(28)20(18)27/h5-6,9,13-14,16,18-20,27H,1-4,7-8,10-11H2/t13-,14+,16+,18?,19-,20?/m0/s1
InChIKeyRZJQSNMDLPXBRA-CQWTXSJPSA-N
XLogP1.73
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate?
The IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate (CID 53321468) is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate?
The canonical SMILES for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate is O=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate?
The InChIKey is RZJQSNMDLPXBRA-CQWTXSJPSA-N. The full InChI is InChI=1S/C22H26FN3O6/c23-15-6-5-12(9-17(15)26(30)31)22(29)32-18-10-16-14-4-2-8-24-7-1-3-13(19(14)24)11-25(16)21(28)20(18)27/h5-6,9,13-14,16,18-20,27H,1-4,7-8,10-11H2/t13-,14+,16+,18?,19-,20?/m0/s1.
What are the key properties of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate?
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate has a molecular weight of 447.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 53321468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).