1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine

C13H13F2N7 — CID 71548028

IUPAC1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine
SMILESCNC1CN(c2nc3ncc(C(F)F)cc3n3cnnc23)C1
InChIInChI=1S/C13H13F2N7/c1-16-8-4-21(5-8)12-13-20-18-6-22(13)9-2-7(10(14)15)3-17-11(9)19-12/h2-3,6,8,10,16H,4-5H2,1H3
InChIKeyDVKBWONYFFCHMU-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.02
Rot. Bonds3

About 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine

1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine (PubChem CID 71548028) has the molecular formula C13H13F2N7 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine.

Molecular Properties

Compound Name1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine
PubChem CID71548028
Molecular FormulaC13H13F2N7
Molecular Weight305.29 g/mol
Exact Mass305.12
IUPAC Name1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine
SMILESCNC1CN(c2nc3ncc(C(F)F)cc3n3cnnc23)C1
InChIInChI=1S/C13H13F2N7/c1-16-8-4-21(5-8)12-13-20-18-6-22(13)9-2-7(10(14)15)3-17-11(9)19-12/h2-3,6,8,10,16H,4-5H2,1H3
InChIKeyDVKBWONYFFCHMU-UHFFFAOYSA-N
XLogP1.02
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glu-P 1
CID 49971
H4R antagonist 1
CID 71548412
2-(1,1-Difluoroethyl)-5-Methyl-N-[6-(Trifluoromethyl)pyridin-3-Yl][1,2,4]triazolo[1,5-A]pyrimidin-7-Amine
CID 122552662
9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
CID 118578642
N-(6-(6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl)pyridin-2-yl)-2-azaspiro[3.3]heptan-6-amine
CID 169074523
Izuforant
CID 71547284
3-(Pyridin-4-yl)imidazo[1,2-b]pyridazine
CID 52946794
N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 5295768
Cyclopentyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl-amine
CID 6622922
4-Cyclopentylamino-1-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline
CID 10245502
5-((4-aminopiperidin-1-yl)methyl)-N-phenylpyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11220978
4-Methylamino-[1,2,4]triazolo[4,3-a]quinoxaline
CID 13385680

Frequently Asked Questions

What is the IUPAC name of 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
The IUPAC name of 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine (CID 71548028) is 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine.
What is the SMILES notation for 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
The canonical SMILES for 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine is CNC1CN(c2nc3ncc(C(F)F)cc3n3cnnc23)C1.
What is the InChIKey of 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
The InChIKey is DVKBWONYFFCHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N7/c1-16-8-4-21(5-8)12-13-20-18-6-22(13)9-2-7(10(14)15)3-17-11(9)19-12/h2-3,6,8,10,16H,4-5H2,1H3.
What are the key properties of 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine?
1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine has a molecular weight of 305.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(difluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]-N-methylazetidin-3-amine is sourced from PubChem (CID 71548028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).