1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione

C20H19N3O3 — CID 163077537

IUPAC1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc21
InChIInChI=1S/C20H19N3O3/c24-18-7-3-6-16-14-8-13(10-22(16)18)9-21(11-14)12-23-17-5-2-1-4-15(17)19(25)20(23)26/h1-7,13-14H,8-12H2/t13-,14-/m1/s1
InChIKeyQFBSTUBKNGROJZ-ZIAGYGMSSA-N
MW349.39 g/mol
LogP1.45
Rot. Bonds2

About 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione

1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione (PubChem CID 163077537) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione
PubChem CID163077537
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc21
InChIInChI=1S/C20H19N3O3/c24-18-7-3-6-16-14-8-13(10-22(16)18)9-21(11-14)12-23-17-5-2-1-4-15(17)19(25)20(23)26/h1-7,13-14H,8-12H2/t13-,14-/m1/s1
InChIKeyQFBSTUBKNGROJZ-ZIAGYGMSSA-N
XLogP1.45
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 15939924
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione (CID 163077537) is 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc21.
What is the InChIKey of 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione?
The InChIKey is QFBSTUBKNGROJZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18-7-3-6-16-14-8-13(10-22(16)18)9-21(11-14)12-23-17-5-2-1-4-15(17)19(25)20(23)26/h1-7,13-14H,8-12H2/t13-,14-/m1/s1.
What are the key properties of 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione?
1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione has a molecular weight of 349.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 163077537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).