N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine

C18H18F2N6 — CID 123844945

IUPACN'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine
SMILESCc1cc2c(cc(NCN)c3nnc(C)n32)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N6/c1-10-5-17-16(25(10)8-12-3-4-13(19)14(20)6-12)7-15(22-9-21)18-24-23-11(2)26(17)18/h3-7,22H,8-9,21H2,1-2H3
InChIKeyBEMIVGZMZLZQOG-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.96
Rot. Bonds4

About N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine

N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine (PubChem CID 123844945) has the molecular formula C18H18F2N6 and a molecular weight of 356.38 g/mol. Its IUPAC name is N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine.

Molecular Properties

Compound NameN'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine
PubChem CID123844945
Molecular FormulaC18H18F2N6
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC NameN'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine
SMILESCc1cc2c(cc(NCN)c3nnc(C)n32)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N6/c1-10-5-17-16(25(10)8-12-3-4-13(19)14(20)6-12)7-15(22-9-21)18-24-23-11(2)26(17)18/h3-7,22H,8-9,21H2,1-2H3
InChIKeyBEMIVGZMZLZQOG-UHFFFAOYSA-N
XLogP2.96
TPSA73.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine?
The IUPAC name of N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine (CID 123844945) is N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine.
What is the SMILES notation for N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine?
The canonical SMILES for N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine is Cc1cc2c(cc(NCN)c3nnc(C)n32)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine?
The InChIKey is BEMIVGZMZLZQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6/c1-10-5-17-16(25(10)8-12-3-4-13(19)14(20)6-12)7-15(22-9-21)18-24-23-11(2)26(17)18/h3-7,22H,8-9,21H2,1-2H3.
What are the key properties of N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine?
N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine has a molecular weight of 356.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine is sourced from PubChem (CID 123844945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).