tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate

C29H32BrClFN3O4 — CID 142451434

About tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate

tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate (PubChem CID 142451434) has the molecular formula C29H32BrClFN3O4 and a molecular weight of 620.95 g/mol. Its IUPAC name is tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
• PubChem CID: 142451434
• Molecular Formula: C29H32BrClFN3O4
• Molecular Weight: 620.95 g/mol
• Exact Mass: 619.12
• IUPAC Name: tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
• SMILES: Cc1c(N2CCCO2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
• InChI: InChI=1S/C29H32BrClFN3O4/c1-17-26(22-14-19(30)7-10-24(22)34-27(17)35-12-5-13-38-35)28(37)33-16-18(6-11-25(36)39-29(2,3)4)21-15-20(32)8-9-23(21)31/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3,(H,33,37)
• InChIKey: JEXIHKMUEWDBAY-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.95
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?

The IUPAC name of tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate (CID 142451434) is tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate.

What is the SMILES notation for tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?

The canonical SMILES for tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate is Cc1c(N2CCCO2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl.

What is the InChIKey of tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?

The InChIKey is JEXIHKMUEWDBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClFN3O4/c1-17-26(22-14-19(30)7-10-24(22)34-27(17)35-12-5-13-38-35)28(37)33-16-18(6-11-25(36)39-29(2,3)4)21-15-20(32)8-9-23(21)31/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3,(H,33,37).

What are the key properties of tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?

tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate has a molecular weight of 620.95 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate is sourced from PubChem (CID 142451434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).