(9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C24H23F4N7O2 — CID 58110031

IUPAC(9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@@H]3c2ccc(OC(F)(F)F)cc2)cc(F)c1-n1cnc(C)n1
InChIInChI=1S/C24H23F4N7O2/c1-14-29-13-35(32-14)21-19(25)11-16(12-20(21)36-2)30-23-31-22-18(5-3-4-10-34(22)33-23)15-6-8-17(9-7-15)37-24(26,27)28/h6-9,11-13,18H,3-5,10H2,1-2H3,(H,30,33)/t18-/m1/s1
InChIKeyLKUXHDXYNMVSIG-GOSISDBHSA-N
MW517.49 g/mol
LogP5.27
Rot. Bonds6

About (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110031) has the molecular formula C24H23F4N7O2 and a molecular weight of 517.49 g/mol. Its IUPAC name is (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110031
Molecular FormulaC24H23F4N7O2
Molecular Weight517.49 g/mol
Exact Mass517.18
IUPAC Name(9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@@H]3c2ccc(OC(F)(F)F)cc2)cc(F)c1-n1cnc(C)n1
InChIInChI=1S/C24H23F4N7O2/c1-14-29-13-35(32-14)21-19(25)11-16(12-20(21)36-2)30-23-31-22-18(5-3-4-10-34(22)33-23)15-6-8-17(9-7-15)37-24(26,27)28/h6-9,11-13,18H,3-5,10H2,1-2H3,(H,30,33)/t18-/m1/s1
InChIKeyLKUXHDXYNMVSIG-GOSISDBHSA-N
XLogP5.27
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-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)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110031) is (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCC[C@@H]3c2ccc(OC(F)(F)F)cc2)cc(F)c1-n1cnc(C)n1.
What is the InChIKey of (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is LKUXHDXYNMVSIG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23F4N7O2/c1-14-29-13-35(32-14)21-19(25)11-16(12-20(21)36-2)30-23-31-22-18(5-3-4-10-34(22)33-23)15-6-8-17(9-7-15)37-24(26,27)28/h6-9,11-13,18H,3-5,10H2,1-2H3,(H,30,33)/t18-/m1/s1.
What are the key properties of (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 517.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[3-fluoro-5-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).