4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

C26H26F2N2O4 — CID 71128598

IUPAC4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2cccc(F)c2)[C@H]2CCC[C@H]21
InChIInChI=1S/C26H26F2N2O4/c27-16-4-1-3-15(13-16)26(34)30-21-6-2-5-19(21)25(20-14-17(28)7-10-22(20)30)29(18-8-9-18)23(31)11-12-24(32)33/h1,3-4,7,10,13-14,18-19,21,25H,2,5-6,8-9,11-12H2,(H,32,33)/t19-,21+,25-/m1/s1
InChIKeyDUQAANWIGONOHM-FZOAFFARSA-N
MW468.50 g/mol
LogP4.69
Rot. Bonds6

About 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71128598) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID71128598
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2cccc(F)c2)[C@H]2CCC[C@H]21
InChIInChI=1S/C26H26F2N2O4/c27-16-4-1-3-15(13-16)26(34)30-21-6-2-5-19(21)25(20-14-17(28)7-10-22(20)30)29(18-8-9-18)23(31)11-12-24(32)33/h1,3-4,7,10,13-14,18-19,21,25H,2,5-6,8-9,11-12H2,(H,32,33)/t19-,21+,25-/m1/s1
InChIKeyDUQAANWIGONOHM-FZOAFFARSA-N
XLogP4.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
4-[[(2aR,8R,8aS)-3-(3,5-difluorobenzoyl)-6-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 90116349
9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71118576
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71117552
4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid
CID 71139725
4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 123230163
4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139706
4-[[(3aS,9R,9aR)-4-[4-(trifluoromethylsulfanyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139284
(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
CID 90116786
4-[[(3aR,9R,9aS)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140088

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 71128598) is 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2cccc(F)c2)[C@H]2CCC[C@H]21.
What is the InChIKey of 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is DUQAANWIGONOHM-FZOAFFARSA-N. The full InChI is InChI=1S/C26H26F2N2O4/c27-16-4-1-3-15(13-16)26(34)30-21-6-2-5-19(21)25(20-14-17(28)7-10-22(20)30)29(18-8-9-18)23(31)11-12-24(32)33/h1,3-4,7,10,13-14,18-19,21,25H,2,5-6,8-9,11-12H2,(H,32,33)/t19-,21+,25-/m1/s1.
What are the key properties of 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 468.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71128598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).