6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine

C18H20FN5 — CID 133382976

IUPAC6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine
SMILESCc1cc(NCc2nnc3n2CCCCC3)c2cc(F)ccc2n1
InChIInChI=1S/C18H20FN5/c1-12-9-16(14-10-13(19)6-7-15(14)21-12)20-11-18-23-22-17-5-3-2-4-8-24(17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,20,21)
InChIKeyJZTFJKYRVHGNOU-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.61
Rot. Bonds3

About 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine

6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine (PubChem CID 133382976) has the molecular formula C18H20FN5 and a molecular weight of 325.39 g/mol. Its IUPAC name is 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound Name6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine
PubChem CID133382976
Molecular FormulaC18H20FN5
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine
SMILESCc1cc(NCc2nnc3n2CCCCC3)c2cc(F)ccc2n1
InChIInChI=1S/C18H20FN5/c1-12-9-16(14-10-13(19)6-7-15(14)21-12)20-11-18-23-22-17-5-3-2-4-8-24(17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,20,21)
InChIKeyJZTFJKYRVHGNOU-UHFFFAOYSA-N
XLogP3.61
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine?
The IUPAC name of 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine (CID 133382976) is 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine.
What is the SMILES notation for 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine?
The canonical SMILES for 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine is Cc1cc(NCc2nnc3n2CCCCC3)c2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine?
The InChIKey is JZTFJKYRVHGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5/c1-12-9-16(14-10-13(19)6-7-15(14)21-12)20-11-18-23-22-17-5-3-2-4-8-24(17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,20,21).
What are the key properties of 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine?
6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine has a molecular weight of 325.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 133382976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).