7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate

C33H45F2N5O6 — CID 162204080

About 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate

7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate (PubChem CID 162204080) has the molecular formula C33H45F2N5O6 and a molecular weight of 645.75 g/mol. Its IUPAC name is 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate.

Molecular Properties

• Compound Name: 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
• PubChem CID: 162204080
• Molecular Formula: C33H45F2N5O6
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.33
• IUPAC Name: 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
• SMILES: COc1c(N2C[C@H]3[C@H](C)C[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.C[C@@H]1C[C@@]2(NC(=O)OC(C)(C)C)CNC[C@@H]12
• InChI: InChI=1S/C21H23F2N3O4.C12H22N2O2/c1-9-5-21(24)8-25(7-12(9)21)17-14(23)3-10-16(19(17)30-2)26(15-4-13(15)22)6-11(18(10)27)20(28)29;1-8-5-12(7-13-6-9(8)12)14-10(15)16-11(2,3)4/h3,6,9,12-13,15H,4-5,7-8,24H2,1-2H3,(H,28,29);8-9,13H,5-7H2,1-4H3,(H,14,15)/t9-,12+,13+,15-,21-;8-,9+,12-/m11/s1
• InChIKey: ZRYPYSWRTMGFGM-QZYYKERGSA-N
• XLogP: 3.81
• 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	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

The IUPAC name of 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate (CID 162204080) is 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate.

What is the SMILES notation for 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

The canonical SMILES for 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate is COc1c(N2C[C@H]3[C@H](C)C[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.C[C@@H]1C[C@@]2(NC(=O)OC(C)(C)C)CNC[C@@H]12.

What is the InChIKey of 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

The InChIKey is ZRYPYSWRTMGFGM-QZYYKERGSA-N. The full InChI is InChI=1S/C21H23F2N3O4.C12H22N2O2/c1-9-5-21(24)8-25(7-12(9)21)17-14(23)3-10-16(19(17)30-2)26(15-4-13(15)22)6-11(18(10)27)20(28)29;1-8-5-12(7-13-6-9(8)12)14-10(15)16-11(2,3)4/h3,6,9,12-13,15H,4-5,7-8,24H2,1-2H3,(H,28,29);8-9,13H,5-7H2,1-4H3,(H,14,15)/t9-,12+,13+,15-,21-;8-,9+,12-/m11/s1.

What are the key properties of 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate?

7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate has a molecular weight of 645.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5R,6R)-1-amino-6-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,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate is sourced from PubChem (CID 162204080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).