(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid

C25H21FN2O4 — CID 21092994

IUPAC(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H21FN2O4/c1-16(29)27(19-7-3-2-4-8-19)22-15-23(25(31)32)28(21-10-6-5-9-20(21)22)24(30)17-11-13-18(26)14-12-17/h2-14,22-23H,15H2,1H3,(H,31,32)/t22-,23-/m0/s1
InChIKeyBRRAHFNVMWNFIP-GOTSBHOMSA-N
MW432.45 g/mol
LogP4.42
Rot. Bonds4

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

(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 21092994) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID21092994
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H21FN2O4/c1-16(29)27(19-7-3-2-4-8-19)22-15-23(25(31)32)28(21-10-6-5-9-20(21)22)24(30)17-11-13-18(26)14-12-17/h2-14,22-23H,15H2,1H3,(H,31,32)/t22-,23-/m0/s1
InChIKeyBRRAHFNVMWNFIP-GOTSBHOMSA-N
XLogP4.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 21092994) is (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is BRRAHFNVMWNFIP-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-16(29)27(19-7-3-2-4-8-19)22-15-23(25(31)32)28(21-10-6-5-9-20(21)22)24(30)17-11-13-18(26)14-12-17/h2-14,22-23H,15H2,1H3,(H,31,32)/t22-,23-/m0/s1.
What are the key properties of (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
(2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 21092994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).