1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H23FN2O — CID 129081475

IUPAC1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(Nc2ccc(F)cc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C21H23FN2O/c1-13-20(23-17-11-9-16(22)10-12-17)18-5-3-4-6-19(18)24(14(2)25)21(13)15-7-8-15/h3-6,9-13,15,20-21,23H,7-8H2,1-2H3/t13-,20?,21-/m1/s1
InChIKeyYECSQUNTTRYSGT-UUXANJJHSA-N
MW338.43 g/mol
LogP4.76
Rot. Bonds3

About 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 129081475) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID129081475
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(Nc2ccc(F)cc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C21H23FN2O/c1-13-20(23-17-11-9-16(22)10-12-17)18-5-3-4-6-19(18)24(14(2)25)21(13)15-7-8-15/h3-6,9-13,15,20-21,23H,7-8H2,1-2H3/t13-,20?,21-/m1/s1
InChIKeyYECSQUNTTRYSGT-UUXANJJHSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118673230
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
6-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-1H-pyridin-2-one
CID 85471486
1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 129081342
1-(2-cyclopropyl-4-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139325866
2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 129081432
1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701986
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
1-[(2S,3R,4R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 85472288
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 129081475) is 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2C(Nc2ccc(F)cc2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YECSQUNTTRYSGT-UUXANJJHSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-13-20(23-17-11-9-16(22)10-12-17)18-5-3-4-6-19(18)24(14(2)25)21(13)15-7-8-15/h3-6,9-13,15,20-21,23H,7-8H2,1-2H3/t13-,20?,21-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 338.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 129081475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).