ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate

C27H25FN2O4 — CID 68924334

IUPACethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](N(C(C)=O)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O4/c1-3-34-27(33)25-17-24(29(18(2)31)21-9-5-4-6-10-21)22-11-7-8-12-23(22)30(25)26(32)19-13-15-20(28)16-14-19/h4-16,24-25H,3,17H2,1-2H3/t24-,25-/m0/s1
InChIKeyFFAFPWXDKACJAS-DQEYMECFSA-N
MW460.51 g/mol
LogP4.90
Rot. Bonds5

About ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate

ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 68924334) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID68924334
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Nameethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](N(C(C)=O)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O4/c1-3-34-27(33)25-17-24(29(18(2)31)21-9-5-4-6-10-21)22-11-7-8-12-23(22)30(25)26(32)19-13-15-20(28)16-14-19/h4-16,24-25H,3,17H2,1-2H3/t24-,25-/m0/s1
InChIKeyFFAFPWXDKACJAS-DQEYMECFSA-N
XLogP4.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 21092994
ethyl 4-(N-acetylanilino)-1-(3-methoxybenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 68918793
ethyl 2-[4-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]phenyl]acetate
CID 69425424
N-[1-(3,4-difluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859677
N-[(2R,4S)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 21093065
N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 58859828
N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methyl-N-phenylbutanamide
CID 58859900
N-[(2R,4S)-2-ethyl-1-(3-methoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 10387869
N-(4-aminophenyl)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859767
2-[4-[acetyl-[2-methyl-1-(4-propoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 143124405
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate
CID 58859707

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate (CID 68924334) is ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](N(C(C)=O)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is FFAFPWXDKACJAS-DQEYMECFSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-3-34-27(33)25-17-24(29(18(2)31)21-9-5-4-6-10-21)22-11-7-8-12-23(22)30(25)26(32)19-13-15-20(28)16-14-19/h4-16,24-25H,3,17H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 68924334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).