6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C13H16ClN5O2 — CID 178106919

IUPAC6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESCN1CCOc2nn(C3CCCCO3)c3nc(Cl)nc1c23
InChIInChI=1S/C13H16ClN5O2/c1-18-5-7-21-12-9-10(18)15-13(14)16-11(9)19(17-12)8-4-2-3-6-20-8/h8H,2-7H2,1H3
InChIKeyWKWUASAQXCKKCE-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.01
Rot. Bonds1

About 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 178106919) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID178106919
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESCN1CCOc2nn(C3CCCCO3)c3nc(Cl)nc1c23
InChIInChI=1S/C13H16ClN5O2/c1-18-5-7-21-12-9-10(18)15-13(14)16-11(9)19(17-12)8-4-2-3-6-20-8/h8H,2-7H2,1H3
InChIKeyWKWUASAQXCKKCE-UHFFFAOYSA-N
XLogP2.01
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 178106919) is 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is CN1CCOc2nn(C3CCCCO3)c3nc(Cl)nc1c23.
What is the InChIKey of 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is WKWUASAQXCKKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-18-5-7-21-12-9-10(18)15-13(14)16-11(9)19(17-12)8-4-2-3-6-20-8/h8H,2-7H2,1H3.
What are the key properties of 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 309.76 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 178106919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).