3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile

C18H15FN6 — CID 67526107

IUPAC3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
SMILESCNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2C)c2c1ncn2C
InChIInChI=1S/C18H15FN6/c1-21-17-15-16(24(2)9-22-15)13-7-14(25(3)18(13)23-17)11-4-10(8-20)5-12(19)6-11/h4-7,9H,1-3H3,(H,21,23)
InChIKeyKKCKTWUDDQUCGP-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.18
Rot. Bonds2

About 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile

3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile (PubChem CID 67526107) has the molecular formula C18H15FN6 and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
PubChem CID67526107
Molecular FormulaC18H15FN6
Molecular Weight334.36 g/mol
Exact Mass334.13
IUPAC Name3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
SMILESCNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2C)c2c1ncn2C
InChIInChI=1S/C18H15FN6/c1-21-17-15-16(24(2)9-22-15)13-7-14(25(3)18(13)23-17)11-4-10(8-20)5-12(19)6-11/h4-7,9H,1-3H3,(H,21,23)
InChIKeyKKCKTWUDDQUCGP-UHFFFAOYSA-N
XLogP3.18
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile 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 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile (CID 67526107) is 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile is CNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2C)c2c1ncn2C.
What is the InChIKey of 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
The InChIKey is KKCKTWUDDQUCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6/c1-21-17-15-16(24(2)9-22-15)13-7-14(25(3)18(13)23-17)11-4-10(8-20)5-12(19)6-11/h4-7,9H,1-3H3,(H,21,23).
What are the key properties of 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile has a molecular weight of 334.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 67526107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).