tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate

C26H33F2N3O6 — CID 59487198

About tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate

tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate (PubChem CID 59487198) has the molecular formula C26H33F2N3O6 and a molecular weight of 521.56 g/mol. Its IUPAC name is tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate
• PubChem CID: 59487198
• Molecular Formula: C26H33F2N3O6
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.23
• IUPAC Name: tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate
• SMILES: COc1c(N2CC3(CC3)C(C)(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(COO)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C26H33F2N3O6/c1-24(2,3)37-23(33)29-25(4)12-30(13-26(25)6-7-26)20-17(28)8-15-19(22(20)35-5)31(18-9-16(18)27)10-14(11-36-34)21(15)32/h8,10,16,18,34H,6-7,9,11-13H2,1-5H3,(H,29,33)/t16-,18+,25?/m0/s1
• InChIKey: URPLLUDMJAXJHN-SMNMHJLHSA-N
• XLogP: 4.31
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate (CID 59487198) is tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate is COc1c(N2CC3(CC3)C(C)(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(COO)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate?

The InChIKey is URPLLUDMJAXJHN-SMNMHJLHSA-N. The full InChI is InChI=1S/C26H33F2N3O6/c1-24(2,3)37-23(33)29-25(4)12-30(13-26(25)6-7-26)20-17(28)8-15-19(22(20)35-5)31(18-9-16(18)27)10-14(11-36-34)21(15)32/h8,10,16,18,34H,6-7,9,11-13H2,1-5H3,(H,29,33)/t16-,18+,25?/m0/s1.

What are the key properties of tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate?

tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate has a molecular weight of 521.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-(hydroperoxymethyl)-8-methoxy-4-oxoquinolin-7-yl]-7-methyl-5-azaspiro[2.4]heptan-7-yl]carbamate is sourced from PubChem (CID 59487198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).