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

C15H16N4O — CID 124761231

IUPAC(1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2ncccn2)C1
InChIInChI=1S/C15H16N4O/c20-14-4-1-3-13-12-7-11(9-19(13)14)8-18(10-12)15-16-5-2-6-17-15/h1-6,11-12H,7-10H2/t11-,12-/m0/s1
InChIKeyXQXMVIKDVQQODF-RYUDHWBXSA-N
MW268.32 g/mol
LogP1.26
Rot. Bonds1

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

(1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 124761231) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID124761231
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2ncccn2)C1
InChIInChI=1S/C15H16N4O/c20-14-4-1-3-13-12-7-11(9-19(13)14)8-18(10-12)15-16-5-2-6-17-15/h1-6,11-12H,7-10H2/t11-,12-/m0/s1
InChIKeyXQXMVIKDVQQODF-RYUDHWBXSA-N
XLogP1.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 124761231) is (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(c2ncccn2)C1.
What is the InChIKey of (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XQXMVIKDVQQODF-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16N4O/c20-14-4-1-3-13-12-7-11(9-19(13)14)8-18(10-12)15-16-5-2-6-17-15/h1-6,11-12H,7-10H2/t11-,12-/m0/s1.
What are the key properties of (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 268.32 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 124761231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).