(13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C11H12ClN3 — CID 86590109

IUPAC(13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESC[C@@H]1CNCc2cc3ccc(Cl)nc3n21
InChIInChI=1S/C11H12ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-4,7,13H,5-6H2,1H3/t7-/m1/s1
InChIKeyOCGBSSHOCZYCJS-SSDOTTSWSA-N
MW221.69 g/mol
LogP2.35
Rot. Bonds

About (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

(13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 86590109) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name(13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID86590109
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name(13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESC[C@@H]1CNCc2cc3ccc(Cl)nc3n21
InChIInChI=1S/C11H12ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-4,7,13H,5-6H2,1H3/t7-/m1/s1
InChIKeyOCGBSSHOCZYCJS-SSDOTTSWSA-N
XLogP2.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 1475476
2-(4-Chlorophenyl)imidazo(1,2-a)pyridine
CID 745769
(3s)-1-(5-Chloro-1h-Imidazo[4,5-B]pyridin-2-Yl)-N-[(3,5-Dichlorophenyl)methyl]piperidin-3-Amine
CID 118896198
4-(2,3-Dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine
CID 135335840
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
4-(3-Cyclopropyl-2-methylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine
CID 135335871
6-Chloro-2-phenylimidazo[1,2-a]pyridine
CID 696181
2-(4-Chlorophenyl)-8-methylimidazo[1,2-a]pyridine
CID 3703860
4-Chloranyl-7-[(4-Chloranyl-3,5-Dimethyl-Pyridin-2-Yl)methyl]pyrrolo[2,3-D]pyrimidin-2-Amine
CID 11324720
2-(4-chlorophenyl)-N-cyclopentylimidazo[1,2-a]pyrazin-3-amine
CID 4205241
2-(2-chlorophenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine
CID 809041
3-(4-Chlorophenyl)imidazo[1,2-a]pyridin-8-ylamine
CID 2763789

Frequently Asked Questions

What is the IUPAC name of (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 86590109) is (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is C[C@@H]1CNCc2cc3ccc(Cl)nc3n21.
What is the InChIKey of (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is OCGBSSHOCZYCJS-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-4,7,13H,5-6H2,1H3/t7-/m1/s1.
What are the key properties of (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
(13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 221.69 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 86590109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).