[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C24H19ClFN3O4 — CID 3566415

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1c(F)cccc1Cl)CC2)C(=O)NC(N)=O
InChIInChI=1S/C24H19ClFN3O4/c1-12(22(30)29-24(27)32)33-23(31)20-14-5-2-3-8-19(14)28-21-13(9-10-15(20)21)11-16-17(25)6-4-7-18(16)26/h2-8,11-12H,9-10H2,1H3,(H3,27,29,30,32)
InChIKeyYGYOJXKYFJAHBW-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.25
Rot. Bonds4

About [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3566415) has the molecular formula C24H19ClFN3O4 and a molecular weight of 467.88 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3566415
Molecular FormulaC24H19ClFN3O4
Molecular Weight467.88 g/mol
Exact Mass467.10
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1c(F)cccc1Cl)CC2)C(=O)NC(N)=O
InChIInChI=1S/C24H19ClFN3O4/c1-12(22(30)29-24(27)32)33-23(31)20-14-5-2-3-8-19(14)28-21-13(9-10-15(20)21)11-16-17(25)6-4-7-18(16)26/h2-8,11-12H,9-10H2,1H3,(H3,27,29,30,32)
InChIKeyYGYOJXKYFJAHBW-UHFFFAOYSA-N
XLogP4.25
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3876698
3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 71898615
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41165831
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4683209
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 40786351
[(2R)-1-amino-1-oxopropan-2-yl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7458995
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26057341
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409680
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6288483
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 71953654
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98408808

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3566415) is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1c(F)cccc1Cl)CC2)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is YGYOJXKYFJAHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O4/c1-12(22(30)29-24(27)32)33-23(31)20-14-5-2-3-8-19(14)28-21-13(9-10-15(20)21)11-16-17(25)6-4-7-18(16)26/h2-8,11-12H,9-10H2,1H3,(H3,27,29,30,32).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 467.88 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3566415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).