7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate

C33H45F2N5O6 — CID 162189179

About 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate

7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate (PubChem CID 162189179) has the molecular formula C33H45F2N5O6 and a molecular weight of 645.75 g/mol. Its IUPAC name is 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate.

Molecular Properties

• Compound Name: 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
• PubChem CID: 162189179
• Molecular Formula: C33H45F2N5O6
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.33
• IUPAC Name: 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@]12CC[C@]1(C)CNC2.COc1c(N2C[C@@]3(C)CC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C21H23F2N3O4.C12H22N2O2/c1-20-3-4-21(20,24)9-25(8-20)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29;1-10(2,3)16-9(15)14-12-6-5-11(12,4)7-13-8-12/h5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29);13H,5-8H2,1-4H3,(H,14,15)/t12-,14+,20+,21+;11-,12-/m01/s1
• InChIKey: ZQBKBOXKOCLFIH-LWWLLHOKSA-N
• XLogP: 4.10
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

The IUPAC name of 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate (CID 162189179) is 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate.

What is the SMILES notation for 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

The canonical SMILES for 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@]12CC[C@]1(C)CNC2.COc1c(N2C[C@@]3(C)CC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

The InChIKey is ZQBKBOXKOCLFIH-LWWLLHOKSA-N. The full InChI is InChI=1S/C21H23F2N3O4.C12H22N2O2/c1-20-3-4-21(20,24)9-25(8-20)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29;1-10(2,3)16-9(15)14-12-6-5-11(12,4)7-13-8-12/h5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29);13H,5-8H2,1-4H3,(H,14,15)/t12-,14+,20+,21+;11-,12-/m01/s1.

What are the key properties of 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate has a molecular weight of 645.75 g/mol, XLogP of 4.10, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5R)-1-amino-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R)-5-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate is sourced from PubChem (CID 162189179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).