(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C16H15N3O3 — CID 142286031

IUPAC(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(-c3ccccc3)c(=O)ccn2N[C@@H]2COCCN12
InChIInChI=1S/C16H15N3O3/c20-12-6-7-19-15(14(12)11-4-2-1-3-5-11)16(21)18-8-9-22-10-13(18)17-19/h1-7,13,17H,8-10H2/t13-/m0/s1
InChIKeyHKWGDAAVYLEZGA-ZDUSSCGKSA-N
MW297.31 g/mol
LogP0.87
Rot. Bonds1

About (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 142286031) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID142286031
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(-c3ccccc3)c(=O)ccn2N[C@@H]2COCCN12
InChIInChI=1S/C16H15N3O3/c20-12-6-7-19-15(14(12)11-4-2-1-3-5-11)16(21)18-8-9-22-10-13(18)17-19/h1-7,13,17H,8-10H2/t13-/m0/s1
InChIKeyHKWGDAAVYLEZGA-ZDUSSCGKSA-N
XLogP0.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-11-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 142286085
(3R)-11-pentoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 169100207
(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 175675069
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179433
tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite
CID 170065245
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
CID 145333604
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]acetate
CID 134318274
10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155575089
(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate
CID 134319067
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179465
(3R)-13-acetyl-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 159448322
11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione
CID 167281978

Frequently Asked Questions

What is the IUPAC name of (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 142286031) is (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(-c3ccccc3)c(=O)ccn2N[C@@H]2COCCN12.
What is the InChIKey of (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is HKWGDAAVYLEZGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-12-6-7-19-15(14(12)11-4-2-1-3-5-11)16(21)18-8-9-22-10-13(18)17-19/h1-7,13,17H,8-10H2/t13-/m0/s1.
What are the key properties of (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 297.31 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 142286031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).