(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C16H18N4O2 — CID 131905629

IUPAC(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1nccnc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H18N4O2/c1-22-16-15(17-5-6-18-16)19-8-11-7-12(10-19)13-3-2-4-14(21)20(13)9-11/h2-6,11-12H,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyNKYXWUBKDRSRIH-NEPJUHHUSA-N
MW298.35 g/mol
LogP1.27
Rot. Bonds2

About (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131905629) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID131905629
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1nccnc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H18N4O2/c1-22-16-15(17-5-6-18-16)19-8-11-7-12(10-19)13-3-2-4-14(21)20(13)9-11/h2-6,11-12H,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyNKYXWUBKDRSRIH-NEPJUHHUSA-N
XLogP1.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-(2-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084411
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978824
(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-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
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
2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70767572
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131905629) is (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1nccnc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NKYXWUBKDRSRIH-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-16-15(17-5-6-18-16)19-8-11-7-12(10-19)13-3-2-4-14(21)20(13)9-11/h2-6,11-12H,7-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 298.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131905629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).