(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C19H17FN4O — CID 55971279

IUPAC(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCCc2ccc(F)cc21
InChIInChI=1S/C19H17FN4O/c20-17-8-7-15-2-1-9-24(18(15)10-17)19(25)16-5-3-14(4-6-16)11-23-13-21-12-22-23/h3-8,10,12-13H,1-2,9,11H2
InChIKeyNMLFEGHOFYEEMB-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.06
Rot. Bonds3

About (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 55971279) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID55971279
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCCc2ccc(F)cc21
InChIInChI=1S/C19H17FN4O/c20-17-8-7-15-2-1-9-24(18(15)10-17)19(25)16-5-3-14(4-6-16)11-23-13-21-12-22-23/h3-8,10,12-13H,1-2,9,11H2
InChIKeyNMLFEGHOFYEEMB-UHFFFAOYSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
[4-(2-aminoethyl)phenyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103495293
[4-(ethylamino)phenyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103502194
1-[[4-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 55671472
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195
1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 78864557
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
(6-bromo-3-pyridinyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103718991
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-[(4-fluorophenyl)methyl]urea
CID 30372619
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 95329463

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 55971279) is (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2cncn2)cc1)N1CCCc2ccc(F)cc21.
What is the InChIKey of (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is NMLFEGHOFYEEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c20-17-8-7-15-2-1-9-24(18(15)10-17)19(25)16-5-3-14(4-6-16)11-23-13-21-12-22-23/h3-8,10,12-13H,1-2,9,11H2.
What are the key properties of (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 336.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 55971279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).