azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone

C22H23FN4O — CID 46996613

IUPACazocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone
SMILESCc1ncc(-c2cc(C(=O)N3CCCCCCC3)c3ccc(F)cc3n2)cn1
InChIInChI=1S/C22H23FN4O/c1-15-24-13-16(14-25-15)20-12-19(18-8-7-17(23)11-21(18)26-20)22(28)27-9-5-3-2-4-6-10-27/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyDNPBYGOMCKEGMW-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.55
Rot. Bonds2

About azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone

azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone (PubChem CID 46996613) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone
PubChem CID46996613
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Nameazocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone
SMILESCc1ncc(-c2cc(C(=O)N3CCCCCCC3)c3ccc(F)cc3n2)cn1
InChIInChI=1S/C22H23FN4O/c1-15-24-13-16(14-25-15)20-12-19(18-8-7-17(23)11-21(18)26-20)22(28)27-9-5-3-2-4-6-10-27/h7-8,11-14H,2-6,9-10H2,1H3
InChIKeyDNPBYGOMCKEGMW-UHFFFAOYSA-N
XLogP4.55
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone
CID 46990570
azepan-1-yl-(6-fluoro-2-methylquinolin-4-yl)methanone
CID 4732287
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
[3-(2-methylpyrimidin-5-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 159555657
[7-fluoro-2-[1-(2-hydroxyethyl)pyrazol-4-yl]quinolin-4-yl]-thiomorpholin-4-ylmethanone
CID 29024640
(7-fluoro-2-methylquinolin-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 55604624
piperidin-1-yl-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 25179508
(2S)-4-(7-fluoro-2-phenylquinoline-4-carbonyl)morpholine-2-carboxylic acid
CID 124610758
N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
CID 46994840
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone?
The IUPAC name of azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone (CID 46996613) is azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone.
What is the SMILES notation for azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone?
The canonical SMILES for azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone is Cc1ncc(-c2cc(C(=O)N3CCCCCCC3)c3ccc(F)cc3n2)cn1.
What is the InChIKey of azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone?
The InChIKey is DNPBYGOMCKEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15-24-13-16(14-25-15)20-12-19(18-8-7-17(23)11-21(18)26-20)22(28)27-9-5-3-2-4-6-10-27/h7-8,11-14H,2-6,9-10H2,1H3.
What are the key properties of azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone?
azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone has a molecular weight of 378.45 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 46996613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).