1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid

C24H27F2N3O5 — CID 54172757

About 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 54172757) has the molecular formula C24H27F2N3O5 and a molecular weight of 475.49 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54172757
• Molecular Formula: C24H27F2N3O5
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.19
• IUPAC Name: 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]2C[C@H]21
• InChI: InChI=1S/C24H27F2N3O5/c1-24(2,3)34-23(33)27-17-10-28(8-11-6-13(11)17)20-16(25)7-14-19(18(20)26)29(12-4-5-12)9-15(21(14)30)22(31)32/h7,9,11-13,17H,4-6,8,10H2,1-3H3,(H,27,33)(H,31,32)/t11-,13-,17-/m1/s1
• InChIKey: OWDZGUADPSWBAH-CJBNDPTMSA-N
• XLogP: 3.66
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid (CID 54172757) is 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]2C[C@H]21.

What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OWDZGUADPSWBAH-CJBNDPTMSA-N. The full InChI is InChI=1S/C24H27F2N3O5/c1-24(2,3)34-23(33)27-17-10-28(8-11-6-13(11)17)20-16(25)7-14-19(18(20)26)29(12-4-5-12)9-15(21(14)30)22(31)32/h7,9,11-13,17H,4-6,8,10H2,1-3H3,(H,27,33)(H,31,32)/t11-,13-,17-/m1/s1.

What are the key properties of 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 475.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54172757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).