[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate

C25H21FN4O6 — CID 11092202

IUPAC[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c2NC=NCC3=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21FN4O6/c26-19-21(36-25(33)16-9-5-2-6-10-16)18(12-34-24(32)15-7-3-1-4-8-15)35-23(19)30-14-29-20-17(31)11-27-13-28-22(20)30/h1-10,13-14,18-19,21,23H,11-12H2,(H,27,28)/t18-,19+,21-,23-/m1/s1
InChIKeyQOTVRWGQPQMSBV-MHXAIHSWSA-N
MW492.46 g/mol
LogP2.84
Rot. Bonds6

About [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11092202) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate
PubChem CID11092202
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c2NC=NCC3=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21FN4O6/c26-19-21(36-25(33)16-9-5-2-6-10-16)18(12-34-24(32)15-7-3-1-4-8-15)35-23(19)30-14-29-20-17(31)11-27-13-28-22(20)30/h1-10,13-14,18-19,21,23H,11-12H2,(H,27,28)/t18-,19+,21-,23-/m1/s1
InChIKeyQOTVRWGQPQMSBV-MHXAIHSWSA-N
XLogP2.84
TPSA121.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4R,5R)-5-[5-amino-4-(2-aminoacetyl)imidazol-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70192224
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(5-(76Br)bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10984254
[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 134273402
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
CID 57007658
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 166642238
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 169242858
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate (CID 11092202) is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c2NC=NCC3=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is QOTVRWGQPQMSBV-MHXAIHSWSA-N. The full InChI is InChI=1S/C25H21FN4O6/c26-19-21(36-25(33)16-9-5-2-6-10-16)18(12-34-24(32)15-7-3-1-4-8-15)35-23(19)30-14-29-20-17(31)11-27-13-28-22(20)30/h1-10,13-14,18-19,21,23H,11-12H2,(H,27,28)/t18-,19+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 492.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-3-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11092202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).