tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C29H33BrClFN4O5S — CID 167318397

About tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 167318397) has the molecular formula C29H33BrClFN4O5S and a molecular weight of 684.03 g/mol. Its IUPAC name is tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 167318397
• Molecular Formula: C29H33BrClFN4O5S
• Molecular Weight: 684.03 g/mol
• Exact Mass: 682.10
• IUPAC Name: tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c(S(C)(=O)=O)c(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c2cc(Cl)c(Br)c(F)c21
• InChI: InChI=1S/C29H33BrClFN4O5S/c1-15(2)21-22(16(3)8-9-33-21)36-23-17(10-18(31)19(30)20(23)32)24(25(26(36)37)42(7,39)40)34-11-29(12-34)13-35(14-29)27(38)41-28(4,5)6/h8-10,15H,11-14H2,1-7H3
• InChIKey: QICHHCKRYBIBRN-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 101.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.03
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 167318397) is tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)c(S(C)(=O)=O)c(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c2cc(Cl)c(Br)c(F)c21.

What is the InChIKey of tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is QICHHCKRYBIBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClFN4O5S/c1-15(2)21-22(16(3)8-9-33-21)36-23-17(10-18(31)19(30)20(23)32)24(25(26(36)37)42(7,39)40)34-11-29(12-34)13-35(14-29)27(38)41-28(4,5)6/h8-10,15H,11-14H2,1-7H3.

What are the key properties of tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 684.03 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 167318397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).