tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate

C28H33BrFN5O5 — CID 155344882

About tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155344882) has the molecular formula C28H33BrFN5O5 and a molecular weight of 618.50 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 155344882
• Molecular Formula: C28H33BrFN5O5
• Molecular Weight: 618.50 g/mol
• Exact Mass: 617.16
• IUPAC Name: tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Br)cc21
• InChI: InChI=1S/C28H33BrFN5O5/c1-15(2)22-23(16(3)8-9-31-22)34-21-13-19(29)20(30)12-18(21)24(25(26(34)36)35(38)39)33-11-10-32(14-17(33)4)27(37)40-28(5,6)7/h8-9,12-13,15,17H,10-11,14H2,1-7H3/t17-/m0/s1
• InChIKey: ULOIDOJPJXLUNT-KRWDZBQOSA-N
• XLogP: 6.07
• TPSA: 110.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.50
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155344882) is tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Br)cc21.

What is the InChIKey of tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is ULOIDOJPJXLUNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H33BrFN5O5/c1-15(2)22-23(16(3)8-9-31-22)34-21-13-19(29)20(30)12-18(21)24(25(26(34)36)35(38)39)33-11-10-32(14-17(33)4)27(37)40-28(5,6)7/h8-9,12-13,15,17H,10-11,14H2,1-7H3/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 618.50 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155344882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).