[(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C27H24FN3O3S — CID 2383001

About [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 2383001) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
• PubChem CID: 2383001
• Molecular Formula: C27H24FN3O3S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.15
• IUPAC Name: [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
• SMILES: C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C27H24FN3O3S/c1-16(25(32)31-27-30-23(15-35-27)17-11-13-18(28)14-12-17)34-26(33)24-19-7-3-2-4-9-21(19)29-22-10-6-5-8-20(22)24/h5-6,8,10-16H,2-4,7,9H2,1H3,(H,30,31,32)/t16-/m1/s1
• InChIKey: QDTJSUBMHPIKNX-MRXNPFEDSA-N
• XLogP: 5.95
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?

The IUPAC name of [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 2383001) is [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

What is the SMILES notation for [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?

The canonical SMILES for [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?

The InChIKey is QDTJSUBMHPIKNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-16(25(32)31-27-30-23(15-35-27)17-11-13-18(28)14-12-17)34-26(33)24-19-7-3-2-4-9-21(19)29-22-10-6-5-8-20(22)24/h5-6,8,10-16H,2-4,7,9H2,1H3,(H,30,31,32)/t16-/m1/s1.

What are the key properties of [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?

[(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 2383001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).