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

C17H17BrFN5 — CID 127616540

IUPAC6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
SMILESFc1cc2nc(NCc3nnc4n3CCCCC4)ccc2cc1Br
InChIInChI=1S/C17H17BrFN5/c18-12-8-11-5-6-15(21-14(11)9-13(12)19)20-10-17-23-22-16-4-2-1-3-7-24(16)17/h5-6,8-9H,1-4,7,10H2,(H,20,21)
InChIKeyLNMCLRYPGNUEHW-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.07
Rot. Bonds3

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

6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine (PubChem CID 127616540) has the molecular formula C17H17BrFN5 and a molecular weight of 390.26 g/mol. Its IUPAC name is 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine.

Molecular Properties

Compound Name6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
PubChem CID127616540
Molecular FormulaC17H17BrFN5
Molecular Weight390.26 g/mol
Exact Mass389.07
IUPAC Name6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
SMILESFc1cc2nc(NCc3nnc4n3CCCCC4)ccc2cc1Br
InChIInChI=1S/C17H17BrFN5/c18-12-8-11-5-6-15(21-14(11)9-13(12)19)20-10-17-23-22-16-4-2-1-3-7-24(16)17/h5-6,8-9H,1-4,7,10H2,(H,20,21)
InChIKeyLNMCLRYPGNUEHW-UHFFFAOYSA-N
XLogP4.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
The IUPAC name of 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine (CID 127616540) is 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine.
What is the SMILES notation for 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
The canonical SMILES for 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine is Fc1cc2nc(NCc3nnc4n3CCCCC4)ccc2cc1Br.
What is the InChIKey of 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
The InChIKey is LNMCLRYPGNUEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5/c18-12-8-11-5-6-15(21-14(11)9-13(12)19)20-10-17-23-22-16-4-2-1-3-7-24(16)17/h5-6,8-9H,1-4,7,10H2,(H,20,21).
What are the key properties of 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine?
6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine has a molecular weight of 390.26 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine is sourced from PubChem (CID 127616540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).