7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

C25H28ClF2N3O6 — CID 54341473

About 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 54341473) has the molecular formula C25H28ClF2N3O6 and a molecular weight of 539.96 g/mol. Its IUPAC name is 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54341473
• Molecular Formula: C25H28ClF2N3O6
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.16
• IUPAC Name: 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)CC1CCO2
• InChI: InChI=1S/C25H28ClF2N3O6/c1-24(2,3)37-23(35)29-10-25-11-30(8-12(25)4-5-36-25)20-16(28)6-13-19(18(20)26)31(17-7-15(17)27)9-14(21(13)32)22(33)34/h6,9,12,15,17H,4-5,7-8,10-11H2,1-3H3,(H,29,35)(H,33,34)/t12?,15-,17+,25?/m0/s1
• InChIKey: TZGBVZXTCDIKIV-YPXALPMLSA-N
• XLogP: 3.90
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CID 54341473) is 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)CC1CCO2.

What is the InChIKey of 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is TZGBVZXTCDIKIV-YPXALPMLSA-N. The full InChI is InChI=1S/C25H28ClF2N3O6/c1-24(2,3)37-23(35)29-10-25-11-30(8-12(25)4-5-36-25)20-16(28)6-13-19(18(20)26)31(17-7-15(17)27)9-14(21(13)32)22(33)34/h6,9,12,15,17H,4-5,7-8,10-11H2,1-3H3,(H,29,35)(H,33,34)/t12?,15-,17+,25?/m0/s1.

What are the key properties of 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?

7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 539.96 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54341473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).