[(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate

C23H19N3O5 — CID 102034305

IUPAC[(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate
SMILESO=C(/N=c1\ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O5/c27-21(15-7-3-1-4-8-15)24-19-11-12-26-20-13-17(31-23(26)25-19)18(30-20)14-29-22(28)16-9-5-2-6-10-16/h1-12,17-18,20H,13-14H2/b24-19+/t17-,18+,20+/m0/s1
InChIKeyGRMOSXGXSKWJOK-KSMORTMMSA-N
MW417.42 g/mol
LogP2.53
Rot. Bonds4

About [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate

[(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate (PubChem CID 102034305) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate
PubChem CID102034305
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate
SMILESO=C(/N=c1\ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O5/c27-21(15-7-3-1-4-8-15)24-19-11-12-26-20-13-17(31-23(26)25-19)18(30-20)14-29-22(28)16-9-5-2-6-10-16/h1-12,17-18,20H,13-14H2/b24-19+/t17-,18+,20+/m0/s1
InChIKeyGRMOSXGXSKWJOK-KSMORTMMSA-N
XLogP2.53
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 98478716
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(1R,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 174115398
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
(1R,9R,10R)-10-(hydroxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 10932713
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
CID 136505455
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate?
The IUPAC name of [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate (CID 102034305) is [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate.
What is the SMILES notation for [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate?
The canonical SMILES for [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate is O=C(/N=c1\ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate?
The InChIKey is GRMOSXGXSKWJOK-KSMORTMMSA-N. The full InChI is InChI=1S/C23H19N3O5/c27-21(15-7-3-1-4-8-15)24-19-11-12-26-20-13-17(31-23(26)25-19)18(30-20)14-29-22(28)16-9-5-2-6-10-16/h1-12,17-18,20H,13-14H2/b24-19+/t17-,18+,20+/m0/s1.
What are the key properties of [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate?
[(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate has a molecular weight of 417.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10R)-5-benzoylimino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate is sourced from PubChem (CID 102034305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).