12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride

C15H14Cl2F2N4S — CID 146624360

IUPAC12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
SMILESCc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C15H13ClF2N4S.ClH/c1-6-10-9-5-19-22-13(21-8-3-15(17,18)4-8)12(9)23-14(10)20-7(2)11(6)16;/h5,8H,3-4H2,1-2H3,(H,21,22);1H
InChIKeyOMXLBQVIZVXLAS-UHFFFAOYSA-N
MW391.27 g/mol
LogP5.14
Rot. Bonds2

About 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride

12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride (PubChem CID 146624360) has the molecular formula C15H14Cl2F2N4S and a molecular weight of 391.27 g/mol. Its IUPAC name is 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride.

Molecular Properties

Compound Name12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
PubChem CID146624360
Molecular FormulaC15H14Cl2F2N4S
Molecular Weight391.27 g/mol
Exact Mass390.03
IUPAC Name12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
SMILESCc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C15H13ClF2N4S.ClH/c1-6-10-9-5-19-22-13(21-8-3-15(17,18)4-8)12(9)23-14(10)20-7(2)11(6)16;/h5,8H,3-4H2,1-2H3,(H,21,22);1H
InChIKeyOMXLBQVIZVXLAS-UHFFFAOYSA-N
XLogP5.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride with MolForge

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Related Compounds

12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 146624356
12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 146624358
6-(Azetidin-1-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
CID 146624359
12-Chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
CID 146624362
12-chloro-N-cyclopropyl-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 146624365
12-chloro-N-cyclobutyl-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
CID 177642833
12-Chloro-11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
CID 177643656
6-(3-Azabicyclo[3.1.0]hexan-3-yl)-12-chloro-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrochloride
CID 177644773
12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
CID 141761375
12-chloro-13-[[12-chloro-6-[(3,3-difluorocyclobutyl)amino]-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,11-pentaen-10-yl]methyl]-N-cyclopropyl-11-methyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
CID 162607876
12-chloro-N-cyclopropyl-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine
CID 141761368
12-Chloro-11,13-dimethyl-6-piperidin-1-yl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 141761369

Frequently Asked Questions

What is the IUPAC name of 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The IUPAC name of 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride (CID 146624360) is 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride.
What is the SMILES notation for 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The canonical SMILES for 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride is Cc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl.
What is the InChIKey of 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The InChIKey is OMXLBQVIZVXLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4S.ClH/c1-6-10-9-5-19-22-13(21-8-3-15(17,18)4-8)12(9)23-14(10)20-7(2)11(6)16;/h5,8H,3-4H2,1-2H3,(H,21,22);1H.
What are the key properties of 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride has a molecular weight of 391.27 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-N-(3,3-difluorocyclobutyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride is sourced from PubChem (CID 146624360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).