1-(12-bromo-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

C12H12BrN7 — CID 71547284

IUPAC1-(12-bromo-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(Br)cc3n3cnnc23)C1
InChIInChI=1S/C12H12BrN7/c1-14-8-4-19(5-8)11-12-18-16-6-20(12)9-2-7(13)3-15-10(9)17-11/h2-3,6,8,14H,4-5H2,1H3
InChIKeyMMVBKZHQTLDYKG-UHFFFAOYSA-N
MW334.18 g/mol
LogP0.84
Rot. Bonds2

About 1-(12-bromo-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-bromo-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 71547284) has the molecular formula C12H12BrN7 and a molecular weight of 334.18 g/mol. Its IUPAC name is 1-(12-bromo-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-bromo-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 CID71547284
Molecular FormulaC12H12BrN7
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name1-(12-bromo-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(Br)cc3n3cnnc23)C1
InChIInChI=1S/C12H12BrN7/c1-14-8-4-19(5-8)11-12-18-16-6-20(12)9-2-7(13)3-15-10(9)17-11/h2-3,6,8,14H,4-5H2,1H3
InChIKeyMMVBKZHQTLDYKG-UHFFFAOYSA-N
XLogP0.84
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(12-bromo-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

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Frequently Asked Questions

What is the IUPAC name of 1-(12-bromo-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-bromo-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 71547284) is 1-(12-bromo-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-bromo-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-bromo-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(Br)cc3n3cnnc23)C1.
What is the InChIKey of 1-(12-bromo-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 MMVBKZHQTLDYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7/c1-14-8-4-19(5-8)11-12-18-16-6-20(12)9-2-7(13)3-15-10(9)17-11/h2-3,6,8,14H,4-5H2,1H3.
What are the key properties of 1-(12-bromo-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-bromo-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 334.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-bromo-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 71547284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).