11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine

C16H14FN5 — CID 45273193

IUPAC11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine
SMILESCNc1nc2[nH]c(-c3ccccc3F)cc2c2c1ncn2C
InChIInChI=1S/C16H14FN5/c1-18-16-13-14(22(2)8-19-13)10-7-12(20-15(10)21-16)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H2,18,20,21)
InChIKeyCLRVYWUBJBJDOI-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.30
Rot. Bonds2

About 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine

11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine (PubChem CID 45273193) has the molecular formula C16H14FN5 and a molecular weight of 295.32 g/mol. Its IUPAC name is 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine.

Molecular Properties

Compound Name11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine
PubChem CID45273193
Molecular FormulaC16H14FN5
Molecular Weight295.32 g/mol
Exact Mass295.12
IUPAC Name11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine
SMILESCNc1nc2[nH]c(-c3ccccc3F)cc2c2c1ncn2C
InChIInChI=1S/C16H14FN5/c1-18-16-13-14(22(2)8-19-13)10-7-12(20-15(10)21-16)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H2,18,20,21)
InChIKeyCLRVYWUBJBJDOI-UHFFFAOYSA-N
XLogP3.30
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
The IUPAC name of 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine (CID 45273193) is 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine.
What is the SMILES notation for 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
The canonical SMILES for 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine is CNc1nc2[nH]c(-c3ccccc3F)cc2c2c1ncn2C.
What is the InChIKey of 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
The InChIKey is CLRVYWUBJBJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5/c1-18-16-13-14(22(2)8-19-13)10-7-12(20-15(10)21-16)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H2,18,20,21).
What are the key properties of 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine has a molecular weight of 295.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluorophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine is sourced from PubChem (CID 45273193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).