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

C15H15ClN4O — CID 98470359

IUPAC(1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C15H15ClN4O/c16-15-17-5-4-13(18-15)19-7-10-6-11(9-19)12-2-1-3-14(21)20(12)8-10/h1-5,10-11H,6-9H2/t10-,11-/m0/s1
InChIKeyQUGHHEXVVGYINM-QWRGUYRKSA-N
MW302.76 g/mol
LogP1.92
Rot. Bonds1

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

(1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98470359) has the molecular formula C15H15ClN4O and a molecular weight of 302.76 g/mol. Its IUPAC name is (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98470359
Molecular FormulaC15H15ClN4O
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name(1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C15H15ClN4O/c16-15-17-5-4-13(18-15)19-7-10-6-11(9-19)12-2-1-3-14(21)20(12)8-10/h1-5,10-11H,6-9H2/t10-,11-/m0/s1
InChIKeyQUGHHEXVVGYINM-QWRGUYRKSA-N
XLogP1.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98470359) is (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(c2ccnc(Cl)n2)C1.
What is the InChIKey of (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QUGHHEXVVGYINM-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H15ClN4O/c16-15-17-5-4-13(18-15)19-7-10-6-11(9-19)12-2-1-3-14(21)20(12)8-10/h1-5,10-11H,6-9H2/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 302.76 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98470359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).