(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C21H18ClF2N7 — CID 58110055

IUPAC(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESFc1ccc([C@H]2CCCCn3nc(Nc4ccc(-n5cnc(Cl)n5)c(F)c4)nc32)cc1
InChIInChI=1S/C21H18ClF2N7/c22-20-25-12-31(28-20)18-9-8-15(11-17(18)24)26-21-27-19-16(3-1-2-10-30(19)29-21)13-4-6-14(23)7-5-13/h4-9,11-12,16H,1-3,10H2,(H,26,29)/t16-/m1/s1
InChIKeyLUVZJLTYAMGVRV-MRXNPFEDSA-N
MW441.87 g/mol
LogP4.85
Rot. Bonds4

About (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110055) has the molecular formula C21H18ClF2N7 and a molecular weight of 441.87 g/mol. Its IUPAC name is (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110055
Molecular FormulaC21H18ClF2N7
Molecular Weight441.87 g/mol
Exact Mass441.13
IUPAC Name(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESFc1ccc([C@H]2CCCCn3nc(Nc4ccc(-n5cnc(Cl)n5)c(F)c4)nc32)cc1
InChIInChI=1S/C21H18ClF2N7/c22-20-25-12-31(28-20)18-9-8-15(11-17(18)24)26-21-27-19-16(3-1-2-10-30(19)29-21)13-4-6-14(23)7-5-13/h4-9,11-12,16H,1-3,10H2,(H,26,29)/t16-/m1/s1
InChIKeyLUVZJLTYAMGVRV-MRXNPFEDSA-N
XLogP4.85
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-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-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110055) is (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Fc1ccc([C@H]2CCCCn3nc(Nc4ccc(-n5cnc(Cl)n5)c(F)c4)nc32)cc1.
What is the InChIKey of (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is LUVZJLTYAMGVRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18ClF2N7/c22-20-25-12-31(28-20)18-9-8-15(11-17(18)24)26-21-27-19-16(3-1-2-10-30(19)29-21)13-4-6-14(23)7-5-13/h4-9,11-12,16H,1-3,10H2,(H,26,29)/t16-/m1/s1.
What are the key properties of (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 441.87 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).