1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H22FN3O — CID 130191337

IUPAC1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ccccn2)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C19H22FN3O/c1-4-16-12(2)19(22-18-7-5-6-10-21-18)15-11-14(20)8-9-17(15)23(16)13(3)24/h5-12,16,19H,4H2,1-3H3,(H,21,22)/t12-,16-,19+/m0/s1
InChIKeyYTCRWOHBYYMVDU-XGINMYPSSA-N
MW327.40 g/mol
LogP4.16
Rot. Bonds3

About 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 130191337) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID130191337
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ccccn2)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C19H22FN3O/c1-4-16-12(2)19(22-18-7-5-6-10-21-18)15-11-14(20)8-9-17(15)23(16)13(3)24/h5-12,16,19H,4H2,1-3H3,(H,21,22)/t12-,16-,19+/m0/s1
InChIKeyYTCRWOHBYYMVDU-XGINMYPSSA-N
XLogP4.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 130191337) is 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC[C@H]1[C@H](C)[C@@H](Nc2ccccn2)c2cc(F)ccc2N1C(C)=O.
What is the InChIKey of 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YTCRWOHBYYMVDU-XGINMYPSSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-4-16-12(2)19(22-18-7-5-6-10-21-18)15-11-14(20)8-9-17(15)23(16)13(3)24/h5-12,16,19H,4H2,1-3H3,(H,21,22)/t12-,16-,19+/m0/s1.
What are the key properties of 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 327.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 130191337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).