(9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C25H31FN6 — CID 142606859

IUPAC(9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccccc4F)(CC2)CC3)cn1
InChIInChI=1S/C25H31FN6/c1-18-16-31(17-27-18)25-12-9-24(10-13-25,11-14-25)29-23-28-22-20(7-4-5-15-32(22)30-23)19-6-2-3-8-21(19)26/h2-3,6,8,16-17,20H,4-5,7,9-15H2,1H3,(H,29,30)/t20-,24?,25?/m1/s1
InChIKeyCEKXSDAIYFHPDO-NWSMCOELSA-N
MW434.56 g/mol
LogP5.15
Rot. Bonds4

About (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 142606859) has the molecular formula C25H31FN6 and a molecular weight of 434.56 g/mol. Its IUPAC name is (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID142606859
Molecular FormulaC25H31FN6
Molecular Weight434.56 g/mol
Exact Mass434.26
IUPAC Name(9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccccc4F)(CC2)CC3)cn1
InChIInChI=1S/C25H31FN6/c1-18-16-31(17-27-18)25-12-9-24(10-13-25,11-14-25)29-23-28-22-20(7-4-5-15-32(22)30-23)19-6-2-3-8-21(19)26/h2-3,6,8,16-17,20H,4-5,7,9-15H2,1H3,(H,29,30)/t20-,24?,25?/m1/s1
InChIKeyCEKXSDAIYFHPDO-NWSMCOELSA-N
XLogP5.15
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine 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 (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 142606859) is (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccccc4F)(CC2)CC3)cn1.
What is the InChIKey of (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is CEKXSDAIYFHPDO-NWSMCOELSA-N. The full InChI is InChI=1S/C25H31FN6/c1-18-16-31(17-27-18)25-12-9-24(10-13-25,11-14-25)29-23-28-22-20(7-4-5-15-32(22)30-23)19-6-2-3-8-21(19)26/h2-3,6,8,16-17,20H,4-5,7,9-15H2,1H3,(H,29,30)/t20-,24?,25?/m1/s1.
What are the key properties of (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 434.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 142606859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).