1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone

C18H15FN4O — CID 66576932

IUPAC1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1
InChIInChI=1S/C18H15FN4O/c1-10(24)14-6-15(9-20-8-14)13-5-12-3-4-17-22-21-11(2)23(17)18(12)16(19)7-13/h5-9H,3-4H2,1-2H3
InChIKeyMPGAEUGQRMSLAG-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.08
Rot. Bonds2

About 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone

1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone (PubChem CID 66576932) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone
PubChem CID66576932
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1
InChIInChI=1S/C18H15FN4O/c1-10(24)14-6-15(9-20-8-14)13-5-12-3-4-17-22-21-11(2)23(17)18(12)16(19)7-13/h5-9H,3-4H2,1-2H3
InChIKeyMPGAEUGQRMSLAG-UHFFFAOYSA-N
XLogP3.08
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone (CID 66576932) is 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone is CC(=O)c1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1.
What is the InChIKey of 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone?
The InChIKey is MPGAEUGQRMSLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-10(24)14-6-15(9-20-8-14)13-5-12-3-4-17-22-21-11(2)23(17)18(12)16(19)7-13/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone?
1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone has a molecular weight of 322.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 66576932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).