(9R)-9-(3-chloro-5-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

C25H30ClFN6 — CID 142606887

IUPAC(9R)-9-(3-chloro-5-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]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIInChI=1S/C25H30ClFN6/c1-17-15-32(16-28-17)25-8-5-24(6-9-25,7-10-25)30-23-29-22-21(4-2-3-11-33(22)31-23)18-12-19(26)14-20(27)13-18/h12-16,21H,2-11H2,1H3,(H,30,31)/t21-,24?,25?/m1/s1
InChIKeyBWQUDPIJOVHQMI-BURHJUHKSA-N
MW469.01 g/mol
LogP5.81
Rot. Bonds4

About (9R)-9-(3-chloro-5-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-(3-chloro-5-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 142606887) has the molecular formula C25H30ClFN6 and a molecular weight of 469.01 g/mol. Its IUPAC name is (9R)-9-(3-chloro-5-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-(3-chloro-5-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 CID142606887
Molecular FormulaC25H30ClFN6
Molecular Weight469.01 g/mol
Exact Mass468.22
IUPAC Name(9R)-9-(3-chloro-5-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]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIInChI=1S/C25H30ClFN6/c1-17-15-32(16-28-17)25-8-5-24(6-9-25,7-10-25)30-23-29-22-21(4-2-3-11-33(22)31-23)18-12-19(26)14-20(27)13-18/h12-16,21H,2-11H2,1H3,(H,30,31)/t21-,24?,25?/m1/s1
InChIKeyBWQUDPIJOVHQMI-BURHJUHKSA-N
XLogP5.81
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-9-(3-chloro-5-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

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-chloro-5-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-(3-chloro-5-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 142606887) is (9R)-9-(3-chloro-5-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-(3-chloro-5-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-(3-chloro-5-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]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1.
What is the InChIKey of (9R)-9-(3-chloro-5-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 BWQUDPIJOVHQMI-BURHJUHKSA-N. The full InChI is InChI=1S/C25H30ClFN6/c1-17-15-32(16-28-17)25-8-5-24(6-9-25,7-10-25)30-23-29-22-21(4-2-3-11-33(22)31-23)18-12-19(26)14-20(27)13-18/h12-16,21H,2-11H2,1H3,(H,30,31)/t21-,24?,25?/m1/s1.
What are the key properties of (9R)-9-(3-chloro-5-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-(3-chloro-5-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 469.01 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-chloro-5-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 142606887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).